Pub Date : 2025-08-13DOI: 10.1016/j.susc.2025.122829
Xinning Li, Lu Yang, Hangqing Wu, Liqun Wu, Ruiyuan Li
In this study, we investigate the synergistic modulation mechanism of non-metallic element O doping and biaxial tensile strain on the electronic structure and optical properties of monolayer SnSe2 materials based on DFT. In particular, oxygen doping can transform SnSe2 from an indirect bandgap to a direct bandgap, thus improving its photoelectric conversion efficiency. After applying biaxial tensile strains (2 %-8 %), the bandgap of the O-doped system shows a nonlinear change, which increases to 0.458 eV at 4 % strain and maintains semiconducting properties. In terms of optical properties, O- doped with strain regime significantly improves static dielectric constant (up to 4.03 at 8 % strain) and the light absorption efficiency, and the reflectance in the UV region decrease to 0.13, indicating a significant enhancement of the photovoltaic conversion performance. It has been shown that the 2D Materials semiconductor SnSe2 can significantly improve the carrier mobility and light absorption efficiency of the material in the doping and stretching regime, which lays the foundation for the development of high-efficiency optoelectronic devices.
{"title":"Effect of biaxial tensile strain on the photovoltaic properties of O-doped monolayer SnSe2: a first-principles study","authors":"Xinning Li, Lu Yang, Hangqing Wu, Liqun Wu, Ruiyuan Li","doi":"10.1016/j.susc.2025.122829","DOIUrl":"10.1016/j.susc.2025.122829","url":null,"abstract":"<div><div>In this study, we investigate the synergistic modulation mechanism of non-metallic element O doping and biaxial tensile strain on the electronic structure and optical properties of monolayer SnSe<sub>2</sub> materials based on DFT. In particular, oxygen doping can transform SnSe<sub>2</sub> from an indirect bandgap to a direct bandgap, thus improving its photoelectric conversion efficiency. After applying biaxial tensile strains (2 %-8 %), the bandgap of the O-doped system shows a nonlinear change, which increases to 0.458 eV at 4 % strain and maintains semiconducting properties. In terms of optical properties, O- doped with strain regime significantly improves static dielectric constant (up to 4.03 at 8 % strain) and the light absorption efficiency, and the reflectance in the UV region decrease to 0.13, indicating a significant enhancement of the photovoltaic conversion performance. It has been shown that the 2D Materials semiconductor SnSe<sub>2</sub> can significantly improve the carrier mobility and light absorption efficiency of the material in the doping and stretching regime, which lays the foundation for the development of high-efficiency optoelectronic devices.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122829"},"PeriodicalIF":1.8,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Two-dimensional ZnO materials have recently attracted widespread research attention for their promising properties, chemical stability, and mechanical strength. These special properties make them not only imply a scientific interest but also indicate great technological applications in optoelectronics, photonics, and sensors. Herein, based on the first-principles calculations with the HSE06 potential, the atomic structures and electronic properties of ZnO bilayer with different stacking are investigated. The results demonstrate that AB-stacking is the most energetically favorable configuration among all those considered. The AB-stacking is mechanically and dynamically stable. The calculated band gap is 2.88 eV using the HSE06 potential and 1.45 eV using the PBE potential. Moreover, we found that it is possible to modulate the energy bandgap both by the type of bilayer stacking and by the effect of the biaxial strain and interfacial distance. The ability to tune the energy bandgap in ZnO bilayers by adjusting their geometric configuration or applying an external strain or changing the interfacial distance could inspire new applications in various technological fields.
{"title":"Tunable electronic structures of two-dimensional ZnO bilayers with different stacking","authors":"Hongduo Hu , Zhihua Xiong , Juanli Zhao , Lanli Chen","doi":"10.1016/j.susc.2025.122833","DOIUrl":"10.1016/j.susc.2025.122833","url":null,"abstract":"<div><div>Two-dimensional ZnO materials have recently attracted widespread research attention for their promising properties, chemical stability, and mechanical strength. These special properties make them not only imply a scientific interest but also indicate great technological applications in optoelectronics, photonics, and sensors. Herein, based on the first-principles calculations with the HSE06 potential, the atomic structures and electronic properties of ZnO bilayer with different stacking are investigated. The results demonstrate that AB-stacking is the most energetically favorable configuration among all those considered. The AB-stacking is mechanically and dynamically stable. The calculated band gap is 2.88 eV using the HSE06 potential and 1.45 eV using the PBE potential. Moreover, we found that it is possible to modulate the energy bandgap both by the type of bilayer stacking and by the effect of the biaxial strain and interfacial distance. The ability to tune the energy bandgap in ZnO bilayers by adjusting their geometric configuration or applying an external strain or changing the interfacial distance could inspire new applications in various technological fields.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122833"},"PeriodicalIF":1.8,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144858517","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-13DOI: 10.1016/j.susc.2025.122832
Dan Yi , Xiao Chen , Wanfei Cai , Laicai Li
The global environmental pollution issue is becoming increasingly severe, making the design of efficient and cost-effective bifunctional electrocatalysts an important and highly valuable area of research. This paper investigates the electrocatalytic performance of the Bi2S3/Ni3S2 heterostructure for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) using density functional theory (DFT). The catalytic performance for HER is evaluated by the change in Gibbs free energy of hydrogen atom adsorption on the catalyst surface (|∆G* H|), while the overpotential (η) is used to assess the catalytic performance for OER. The calculations reveal that the Bi2S3/Ni3S2 heterostructure exhibits a low overpotential of -0.098/0.85 V, outperforming the electrocatalytic performance of Ni3S2, making it a promising bifunctional electrocatalyst. By analyzing its electronic structure and charge transfer behavior, it is demonstrated that the enhanced catalytic performance is primarily attributed to the Bi2S3/Ni3S2 heterostructure, which contributes to high conductivity, a high density of states near the valence band maximum, and more stable H2O adsorption. Furthermore, the effect of impurity atoms on the catalytic performance of Bi2S3/Ni3S2 is examined. The results indicate that doping Co into Ni3S2 enhances the electrocatalytic performance of the Bi2S3/Ni3S2 heterostructure.
{"title":"A DFT study on the electrocatalytic water splitting performance of heterostructure Bi2S3/Ni3S2","authors":"Dan Yi , Xiao Chen , Wanfei Cai , Laicai Li","doi":"10.1016/j.susc.2025.122832","DOIUrl":"10.1016/j.susc.2025.122832","url":null,"abstract":"<div><div>The global environmental pollution issue is becoming increasingly severe, making the design of efficient and cost-effective bifunctional electrocatalysts an important and highly valuable area of research. This paper investigates the electrocatalytic performance of the Bi<sub>2</sub>S<sub>3</sub>/Ni<sub>3</sub>S<sub>2</sub> heterostructure for the hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) using density functional theory (DFT). The catalytic performance for HER is evaluated by the change in Gibbs free energy of hydrogen atom adsorption on the catalyst surface (|∆G* H|), while the overpotential (η) is used to assess the catalytic performance for OER. The calculations reveal that the Bi<sub>2</sub>S<sub>3</sub>/Ni<sub>3</sub>S<sub>2</sub> heterostructure exhibits a low overpotential of -0.098/0.85 V, outperforming the electrocatalytic performance of Ni<sub>3</sub>S<sub>2</sub>, making it a promising bifunctional electrocatalyst. By analyzing its electronic structure and charge transfer behavior, it is demonstrated that the enhanced catalytic performance is primarily attributed to the Bi<sub>2</sub>S<sub>3</sub>/Ni<sub>3</sub>S<sub>2</sub> heterostructure, which contributes to high conductivity, a high density of states near the valence band maximum, and more stable H<sub>2</sub>O adsorption. Furthermore, the effect of impurity atoms on the catalytic performance of Bi<sub>2</sub>S<sub>3</sub>/Ni<sub>3</sub>S<sub>2</sub> is examined. The results indicate that doping Co into Ni<sub>3</sub>S<sub>2</sub> enhances the electrocatalytic performance of the Bi<sub>2</sub>S<sub>3</sub>/Ni<sub>3</sub>S<sub>2</sub> heterostructure.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122832"},"PeriodicalIF":1.8,"publicationDate":"2025-08-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144886514","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-12DOI: 10.1016/j.susc.2025.122828
P. Usha , Somoju Ramesh , G. Srinivas , P. Jayamurugan , R. Mariappan
In this work, nanocrystalline MnSnO₃ thin films were successfully synthesized using the nebulizer spray pyrolysis technique at substrate temperatures ranging from 300 °C to 600 °C. X-ray diffraction (XRD) analysis confirmed the polycrystalline rhombohedral structure, with crystallite size increasing from 25 nm at 300 °C to 42 nm at 600 °C. Scanning electron microscopy (SEM) revealed spherical grains at lower temperatures transitioning to larger, plate-like grains (∼110 nm) at 600 °C due to thermally activated grain growth. Energy-dispersive X-ray spectroscopy (EDAX) confirmed the elemental composition, and HRTEM-SAED analysis validated high crystalline quality. Optical studies showed that transmittance increased with temperature, and the optical band gap widened from 2.03 eV to 2.50 eV. Gas sensing experiments demonstrated that the films exhibited a maximum sensitivity of 6.7 at 250 ppm ammonia concentration, with impedance spectra indicating significant changes in electrical behavior upon gas exposure. These results highlight the potential of MnSnO₃ thin films for use in high-performance, cost-effective ammonia gas sensors.
{"title":"Temperature-dependent optical transmittance and gas sensing mechanism of MnSnO3 nanocrystalline thin-films through the nebulizer spray pyrolysis (NSP) technique","authors":"P. Usha , Somoju Ramesh , G. Srinivas , P. Jayamurugan , R. Mariappan","doi":"10.1016/j.susc.2025.122828","DOIUrl":"10.1016/j.susc.2025.122828","url":null,"abstract":"<div><div>In this work, nanocrystalline MnSnO₃ thin films were successfully synthesized using the nebulizer spray pyrolysis technique at substrate temperatures ranging from 300 °C to 600 °C. X-ray diffraction (XRD) analysis confirmed the polycrystalline rhombohedral structure, with crystallite size increasing from <strong>25 nm at 300 °C to 42 nm at 600 °C</strong>. Scanning electron microscopy (SEM) revealed spherical grains at lower temperatures transitioning to larger, plate-like grains (∼110 nm) at 600 °C due to thermally activated grain growth. Energy-dispersive X-ray spectroscopy (EDAX) confirmed the elemental composition, and HRTEM-SAED analysis validated high crystalline quality. Optical studies showed that transmittance increased with temperature, and the optical band gap widened from <strong>2.03 eV to 2.50 eV</strong>. Gas sensing experiments demonstrated that the films exhibited a maximum sensitivity of <strong>6.7 at 250 ppm ammonia concentration,</strong> with impedance spectra indicating significant changes in electrical behavior upon gas exposure. These results highlight the potential of MnSnO₃ thin films for use in high-performance, cost-effective ammonia gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122828"},"PeriodicalIF":1.8,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144907556","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-08DOI: 10.1016/j.susc.2025.122819
Kirill A. Dmitruk , Ignat A. Podolyako , Dmitry A. Shlyapin , Aleksandr A. Shubin , Olga V. Netskina
In this work, density functional theory (DFT) was employed to study CO2 adsorption on graphite sheets with different types of nitrogen-containing adsorption sites: graphitic-N, pyrrolic-N, pyridinic-N. A periodic graphite model consisting of two layers was used in this study, and many-body dispersion (MBD) corrections were utilized to accurately account for the interactions between the graphite layers and the CO2 molecule. For the first time, the effect of the subsurface graphite layer on the CO2 adsorption properties of nitrogen-doped carbon materials was investigated. It was shown that the substitution of carbon atoms with nitrogen results in a redistribution of the electron density between the surface and the subsurface layer, especially in the presence of a carbon vacancy. The electron density redistribution on the graphite surface has a significant impact on CO2 adsorption energy, the distance between the surface and the adsorbate molecule, and the geometry of CO2 during its interaction with the graphite layer. CO2 adsorption energy was found to increase in comparison to that on pristine graphite in the case of carbon materials containing one graphitic-N site or pyridinic-N sites with a varying (1–3) number of nitrogen atoms, allowing the regulation of adsorption properties.
{"title":"Adsorption of CO2 on N-doped carbon materials: the effect of the subsurface layer","authors":"Kirill A. Dmitruk , Ignat A. Podolyako , Dmitry A. Shlyapin , Aleksandr A. Shubin , Olga V. Netskina","doi":"10.1016/j.susc.2025.122819","DOIUrl":"10.1016/j.susc.2025.122819","url":null,"abstract":"<div><div>In this work, density functional theory (DFT) was employed to study CO<sub>2</sub> adsorption on graphite sheets with different types of nitrogen-containing adsorption sites: graphitic-N, pyrrolic-N, pyridinic-N. A periodic graphite model consisting of two layers was used in this study, and many-body dispersion (MBD) corrections were utilized to accurately account for the interactions between the graphite layers and the CO<sub>2</sub> molecule. For the first time, the effect of the subsurface graphite layer on the CO<sub>2</sub> adsorption properties of nitrogen-doped carbon materials was investigated. It was shown that the substitution of carbon atoms with nitrogen results in a redistribution of the electron density between the surface and the subsurface layer, especially in the presence of a carbon vacancy. The electron density redistribution on the graphite surface has a significant impact on CO<sub>2</sub> adsorption energy, the distance between the surface and the adsorbate molecule, and the geometry of CO<sub>2</sub> during its interaction with the graphite layer. CO<sub>2</sub> adsorption energy was found to increase in comparison to that on pristine graphite in the case of carbon materials containing one graphitic-N site or pyridinic-N sites with a varying (1–3) number of nitrogen atoms, allowing the regulation of adsorption properties.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122819"},"PeriodicalIF":1.8,"publicationDate":"2025-08-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810550","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-07DOI: 10.1016/j.susc.2025.122818
L.C. Liu , J.T. Zheng , Z.Y. Xu , S.F. Zhou
First principles calculations demonstrate that interface orientation critically governs cohesion properties in V-Mo2C interfaces systems. Specifically, incorporating Mo2C(100) or (111) onto V(110) enhances cohesive strength and fracture toughness, whereas Mo2C(100) on V(100) reduces these properties. In addition, the V-Mo2C interfaces formed by epitaxial Mo2C growth on V substrates show superior cohesion compared to V on Mo2C interfaces. The interface orientation critically determines interface properties of V-Mo2C. These finding align with reported experimental observations in the literature, providing mechanistic insights into cohesion properties and fracture toughness of V-Mo2C interfaces.
{"title":"Cohesion strength and fracture toughness of V-Mo2C interfaces from first principles calculation","authors":"L.C. Liu , J.T. Zheng , Z.Y. Xu , S.F. Zhou","doi":"10.1016/j.susc.2025.122818","DOIUrl":"10.1016/j.susc.2025.122818","url":null,"abstract":"<div><div>First principles calculations demonstrate that interface orientation critically governs cohesion properties in V-Mo<sub>2</sub>C interfaces systems. Specifically, incorporating Mo<sub>2</sub>C(100) or (111) onto V(110) enhances cohesive strength and fracture toughness, whereas Mo<sub>2</sub>C(100) on V(100) reduces these properties. In addition, the V-Mo<sub>2</sub>C interfaces formed by epitaxial Mo<sub>2</sub>C growth on V substrates show superior cohesion compared to V on Mo<sub>2</sub>C interfaces. The interface orientation critically determines interface properties of V-Mo<sub>2</sub>C. These finding align with reported experimental observations in the literature, providing mechanistic insights into cohesion properties and fracture toughness of V-Mo<sub>2</sub>C interfaces.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122818"},"PeriodicalIF":1.8,"publicationDate":"2025-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865977","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-05DOI: 10.1016/j.susc.2025.122816
Saeid Khesali Azadi , Matti Alatalo , Marko Huttula , Timo Fabritius , Samuli Urpelainen
The reactivity of Fe2O3 oxygen carriers (OCs) in the presence of alkali and alkaline earth metal substitutions was investigated using density functional theory (DFT) to enhance their reduction behavior. Our calculations reveal that these substitutions preferentially occupy surface sites on Fe2O3[001], rather than the bulk. Compared to alkaline earth metals, the surface oxygen vacancy formation energy (Evac), a measure of reducibility, is substantially lower near alkali substitutions, indicating more oxygen release. Additionally, we investigated H2 oxidation and adsorption on pure and Na-substituted Fe2O3[001] surfaces that have an oxygen vacancy. Adsorption energies demonstrate that H2 preferentially dissociates on O top and hollow sites rather than on Fe-related sites. The oxidation of H2 is both thermodynamically and kinetically more advantageous on O sites, resulting in the production of H2O via either direct adsorption or H atom migration pathways. Conversely, Fe sites demonstrate elevated steric hindrances and reduced reactivity. Finally, oxygen migration from the bulk to the surface was identified as a mechanism driven by high temperatures, which may influence oxygen availability during cycling. These findings offer essential understanding of the impact of substitutions on the redox behavior of Fe2O3 OCs, relevant to applications in chemical looping and sustainable hydrogen consumption.
{"title":"The influence of alkali and alkaline earth substitution on the reduction of Fe2O3[001] by H2 – a DFT study","authors":"Saeid Khesali Azadi , Matti Alatalo , Marko Huttula , Timo Fabritius , Samuli Urpelainen","doi":"10.1016/j.susc.2025.122816","DOIUrl":"10.1016/j.susc.2025.122816","url":null,"abstract":"<div><div>The reactivity of Fe<sub>2</sub>O<sub>3</sub> oxygen carriers (OCs) in the presence of alkali and alkaline earth metal substitutions was investigated using density functional theory (DFT) to enhance their reduction behavior. Our calculations reveal that these substitutions preferentially occupy surface sites on Fe<sub>2</sub>O<sub>3</sub>[001], rather than the bulk. Compared to alkaline earth metals, the surface oxygen vacancy formation energy (E<sub>vac</sub>), a measure of reducibility, is substantially lower near alkali substitutions, indicating more oxygen release. Additionally, we investigated H<sub>2</sub> oxidation and adsorption on pure and Na-substituted Fe<sub>2</sub>O<sub>3</sub>[001] surfaces that have an oxygen vacancy. Adsorption energies demonstrate that H<sub>2</sub> preferentially dissociates on O top and hollow sites rather than on Fe-related sites. The oxidation of H<sub>2</sub> is both thermodynamically and kinetically more advantageous on O sites, resulting in the production of H<sub>2</sub>O via either direct adsorption or H atom migration pathways. Conversely, Fe sites demonstrate elevated steric hindrances and reduced reactivity. Finally, oxygen migration from the bulk to the surface was identified as a mechanism driven by high temperatures, which may influence oxygen availability during cycling. These findings offer essential understanding of the impact of substitutions on the redox behavior of Fe<sub>2</sub>O<sub>3</sub> OCs, relevant to applications in chemical looping and sustainable hydrogen consumption.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122816"},"PeriodicalIF":1.8,"publicationDate":"2025-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144781477","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-04DOI: 10.1016/j.susc.2025.122814
Liujie Yang , Xiaolei Li , Tiantian Xu , Jiahao Yang , Tengfei Wang
This study investigates the adsorption and sensing properties of H-CrSe₂ monolayers doped with gold (Au) and silver (Ag) for detecting four toxic gases. First-principles calculations were performed to analyze the formation energy, structural changes, charge transfer, and density of states before and after gas adsorption. Meanwhile, molecular dynamics simulations at 300 K confirmed the stability of Ag/Au-CrSe₂ materials at room temperature. The results show that the adsorption energies of Ag/Au-CrSe₂ for these four gases range between 0.5 eV and 1.2 eV, indicating that the doping of Ag and Au atoms enhances the material's performance while preventing excessive adsorption that could lead to prolonged recovery times. Additionally, under 2 % biaxial tensile strain, the recovery times of Ag/Au-CrSe₂ for these four gases were significantly reduced to below 2 seconds. This study supports the application of H-CrSe₂ materials as gas sensors in environmental monitoring and industrial emission control.
本文研究了掺杂金（Au）和银（Ag）的H-CrSe₂单层膜对四种有毒气体的吸附和传感性能。利用第一性原理计算分析了气体吸附前后的地层能量、结构变化、电荷转移和态密度。同时，300 K下的分子动力学模拟证实了Ag/Au-CrSe 2材料在室温下的稳定性。结果表明，Ag/Au- crse 2对这四种气体的吸附能在0.5 eV ~ 1.2 eV之间，表明Ag和Au原子的掺杂提高了材料的性能，同时防止了过度吸附导致恢复时间延长。此外，在2%的双轴拉伸应变下，Ag/Au-CrSe 2对这四种气体的恢复时间显著缩短至2秒以下。本研究支持了H-CrSe₂材料作为气体传感器在环境监测和工业排放控制中的应用。
{"title":"Theoretical investigation of transition metal-doped CrSe₂ monolayer as a high-performance gas sensor for CO, SO₂, NO, and NO₂ detection","authors":"Liujie Yang , Xiaolei Li , Tiantian Xu , Jiahao Yang , Tengfei Wang","doi":"10.1016/j.susc.2025.122814","DOIUrl":"10.1016/j.susc.2025.122814","url":null,"abstract":"<div><div>This study investigates the adsorption and sensing properties of H-CrSe₂ monolayers doped with gold (Au) and silver (Ag) for detecting four toxic gases. First-principles calculations were performed to analyze the formation energy, structural changes, charge transfer, and density of states before and after gas adsorption. Meanwhile, molecular dynamics simulations at 300 K confirmed the stability of Ag/Au-CrSe₂ materials at room temperature. The results show that the adsorption energies of Ag/Au-CrSe₂ for these four gases range between 0.5 eV and 1.2 eV, indicating that the doping of Ag and Au atoms enhances the material's performance while preventing excessive adsorption that could lead to prolonged recovery times. Additionally, under 2 % biaxial tensile strain, the recovery times of Ag/Au-CrSe₂ for these four gases were significantly reduced to below 2 seconds. This study supports the application of H-CrSe₂ materials as gas sensors in environmental monitoring and industrial emission control.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122814"},"PeriodicalIF":1.8,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144766971","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-08-04DOI: 10.1016/j.susc.2025.122815
Lin Lin, Lingna Xu, Yingang Gui
In the present investigation, the adsorption and gas-sensitive properties of industrial toxic gases (SO2, NO2 and NH3) on transition metal (Rh, Pd, Pt) modified Ti3C2F2 monolayer was explored using density functional theory calculations. To gain insights into the change of adsorption and gas-sensitive properties of Ti3C2F2 monolayer modified with metal atoms, the structures of metal modification and gas adsorption on Ti3C2F2, charge transfer, adsorption energy, band structure, state density and molecular orbitals were analyzed. It is found that transition metal atoms' modification on the substrate improves the conductivity of Ti3C2F2 monolayer. Moreover, the optimal structures for the modification of Ti₃C₂F₂ with Rh, Pd and Pt have been identified, with the binding energies of -2.614 eV, -0.819 eV and -1.411 eV guaranteeing the stability of the three structures during the adsorption process. The adsorption capacity of the original Ti3C2F2 for SO2, NO2 and NH3 is weak physical adsorption with adsorption energies in the range of -0.2 eV to -0.4 eV. Compared with the original Ti3C2F2, the adsorption efficiency of Rh-Ti3C2F2, Pd-Ti3C2F2 and Pt-Ti3C2F2 for SO2, NO2 and NH3 is significantly improved: the adsorption energies of Rh-Ti₃C₂F₂ for the three gases are -1.2 eV to -1.6 eV, Pd-Ti₃C₂F₂ are -1.6 eV to -1.8 eV, and Pt-Ti₃C₂F₂ are -1.1 eV to -2.2 eV, all reaching the level of chemical adsorption. In addition, the Pd-Ti3C2F2 monolayer exhibits high stability, and its structure remains unchanged after the adsorption of gases. Moreover, the analysis of the density of states indicates that Rh-Ti3C2F2 exhibits the most pronounced interaction with NH3 and the least significant interaction with NO2, whereas both Pd-Ti3C2F2 and Pt-Ti3C2F2 display the greatest interaction with NO2 and the weakest with NH3. Investigations into molecular orbitals suggest that Rh-Ti3C2F2's electrical conductivity when exposed to gas molecules is as follows: NH3 > SO2 > NO2, and the Eg(variation) values of the three gases are 2.96 %, 2.70 % and 2.16 % respectively. For Pd-Ti3C2F2, the conductivity influenced by gases is NO2 > NH3 = SO2 with the Eg(variation) values are 82.83 %, 1.26 % and 1.26 % respectively. Meanwhile, Pt-Ti
利用密度泛函理论计算，研究了过渡金属（Rh, Pd, Pt）修饰的Ti3C2F2单层对工业有毒气体（SO2， NO2和NH3）的吸附和气敏性能。为了深入了解金属原子修饰Ti3C2F2单层膜的吸附和气敏性能的变化，分析了Ti3C2F2表面金属修饰和气体吸附的结构、电荷转移、吸附能、能带结构、态密度和分子轨道。发现过渡金属原子在基体上的修饰提高了Ti3C2F2单层的导电性。此外，还确定了Rh、Pd和Pt改性Ti₃C₂F₂的最佳结构，其结合能分别为-2.614 eV、-0.819 eV和-1.411 eV，保证了三种结构在吸附过程中的稳定性。原始Ti3C2F2对SO2、NO2和NH3的吸附能力为弱物理吸附，吸附能在-0.2 ~ -0.4 eV之间。与原Ti3C2F2相比，Rh-Ti3C2F2、Pd-Ti3C2F2和Pt-Ti3C2F2对SO2、NO2和NH3的吸附效率显著提高：Rh-Ti₃C₂F₂对3种气体的吸附能为-1.2 eV ~ -1.6 eV， Pd-Ti₃C₂F₂为-1.6 eV ~ -1.8 eV， Pt-Ti₃C₂F₂为-1.1 eV ~ -2.2 eV，均达到化学吸附水平。此外，Pd-Ti3C2F2单层具有较高的稳定性，吸附气体后其结构保持不变。态密度分析表明，Rh-Ti3C2F2与NH3的相互作用最显著，与NO2的相互作用最不显著，而Pd-Ti3C2F2和Pt-Ti3C2F2与NO2的相互作用最大，与NH3的相互作用最弱。对分子轨道的研究表明，Rh-Ti3C2F2暴露于气体分子时的电导率如下：NH3 >；二氧化硫比;三种气体的NO2和Eg（变异）值分别为2.96%、2.70%和2.16%。对于Pd-Ti3C2F2，受气体影响的电导率为NO2 >；NH3 = SO2, Eg（变异）值分别为82.83%、1.26%和1.26%。同时，Pt-Ti3C2F2呈现出NO2 >顺序的电导率变化；二氧化硫比;当NH3暴露于气体分子时，Eg（变异）值分别为24.54%、16.71%和8.62%。这些研究结果为利用Rh-Ti3C2F2、Pd-Ti3C2F2和Pt-Ti3C2F2制作用于工业有害气体监测的气体传感器提供了理论基础。
{"title":"Adsorption and gas-sensitive properties of TM (Rh, Pd, Pt) modified Ti3C2F2 for SO2, NO2 and NH3 gas molecules: A DFT study","authors":"Lin Lin, Lingna Xu, Yingang Gui","doi":"10.1016/j.susc.2025.122815","DOIUrl":"10.1016/j.susc.2025.122815","url":null,"abstract":"<div><div>In the present investigation, the adsorption and gas-sensitive properties of industrial toxic gases (SO<sub>2</sub>, NO<sub>2</sub> and NH<sub>3</sub>) on transition metal (Rh, Pd, Pt) modified Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> monolayer was explored using density functional theory calculations. To gain insights into the change of adsorption and gas-sensitive properties of Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> monolayer modified with metal atoms, the structures of metal modification and gas adsorption on Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub>, charge transfer, adsorption energy, band structure, state density and molecular orbitals were analyzed. It is found that transition metal atoms' modification on the substrate improves the conductivity of Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> monolayer. Moreover, the optimal structures for the modification of Ti₃C₂F₂ with Rh, Pd and Pt have been identified, with the binding energies of -2.614 eV, -0.819 eV and -1.411 eV guaranteeing the stability of the three structures during the adsorption process. The adsorption capacity of the original Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> for SO<sub>2</sub>, NO<sub>2</sub> and NH<sub>3</sub> is weak physical adsorption with adsorption energies in the range of -0.2 eV to -0.4 eV. Compared with the original Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub>, the adsorption efficiency of Rh-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub>, Pd-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> and Pt-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> for SO<sub>2</sub>, NO<sub>2</sub> and NH<sub>3</sub> is significantly improved: the adsorption energies of Rh-Ti₃C₂F₂ for the three gases are -1.2 eV to -1.6 eV, Pd-Ti₃C₂F₂ are -1.6 eV to -1.8 eV, and Pt-Ti₃C₂F₂ are -1.1 eV to -2.2 eV, all reaching the level of chemical adsorption. In addition, the Pd-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> monolayer exhibits high stability, and its structure remains unchanged after the adsorption of gases. Moreover, the analysis of the density of states indicates that Rh-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> exhibits the most pronounced interaction with NH<sub>3</sub> and the least significant interaction with NO<sub>2</sub>, whereas both Pd-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> and Pt-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub> display the greatest interaction with NO<sub>2</sub> and the weakest with NH<sub>3</sub>. Investigations into molecular orbitals suggest that Rh-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub>'s electrical conductivity when exposed to gas molecules is as follows: NH<sub>3</sub> > SO<sub>2</sub> > NO<sub>2</sub>, and the <em>E</em><sub>g</sub>(variation) values of the three gases are 2.96 %, 2.70 % and 2.16 % respectively. For Pd-Ti<sub>3</sub>C<sub>2</sub>F<sub>2</sub>, the conductivity influenced by gases is NO<sub>2</sub> > NH<sub>3</sub> = SO<sub>2</sub> with the <em>E</em><sub>g</sub>(variation) values are 82.83 %, 1.26 % and 1.26 % respectively. Meanwhile, Pt-Ti<sub>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122815"},"PeriodicalIF":1.8,"publicationDate":"2025-08-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144766970","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2025-07-21DOI: 10.1016/j.susc.2025.122813
Weiduo Wang
An in-depth understanding of the relationship between the structure and properties of physical vapor deposited (PVD) glass films is crucial for their applications at the nanoscale within industrial contexts. This study employs a coarse-grained simulation methodology to model PVD films composed of N,N-bis(3-methylphenyl)-N,N'-diphenylbenzidine (TPD) molecules with varying thicknesses. The findings indicate that, in contrast to liquid-quenched glasses (LQG), PVD glasses exhibit a higher elastic modulus and a lower loss modulus in the bulk, corroborating previous research that highlights enhanced mechanical stability. This work also shows that a region adjacent to the substrate of the PVD films has an exceptionally elevated elastic modulus that is correlated with changes in loss modulus, molecular orientation, and out-of-plane mobility. This phenomenon may be attributed to the surface-substrate effect resulting from the PVD process, and this effect may facilitate incoming molecule to a deeper energy state, resulting in a remarkable thermal and mechanical stability of ultrathin films.
{"title":"Interfacial effect on the formation and properties of stable glasses","authors":"Weiduo Wang","doi":"10.1016/j.susc.2025.122813","DOIUrl":"10.1016/j.susc.2025.122813","url":null,"abstract":"<div><div>An in-depth understanding of the relationship between the structure and properties of physical vapor deposited (PVD) glass films is crucial for their applications at the nanoscale within industrial contexts. This study employs a coarse-grained simulation methodology to model PVD films composed of N,N-bis(3-methylphenyl)-N,N'-diphenylbenzidine (TPD) molecules with varying thicknesses. The findings indicate that, in contrast to liquid-quenched glasses (LQG), PVD glasses exhibit a higher elastic modulus and a lower loss modulus in the bulk, corroborating previous research that highlights enhanced mechanical stability. This work also shows that a region adjacent to the substrate of the PVD films has an exceptionally elevated elastic modulus that is correlated with changes in loss modulus, molecular orientation, and out-of-plane mobility. This phenomenon may be attributed to the surface-substrate effect resulting from the PVD process, and this effect may facilitate incoming molecule to a deeper energy state, resulting in a remarkable thermal and mechanical stability of ultrathin films.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122813"},"PeriodicalIF":2.1,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714192","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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