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":"2025-12-01","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}
Two-dimensional (2D) mixed-anion materials, particularly oxy-chalcogenides, offer a rich platform for tailoring electronic and optical properties through compositional engineering. In this work, we present a comprehensive first-principles investigation of hafnium-based oxy-chalcogenide monolayers (HfOX, X = S, Se, Te) using density functional theory (DFT) with generalized gradient approximation (GGA) and hybrid BLYP functionals. Structural optimizations reveal that all three monolayers adopt tetragonal lattices with a systematically increasing bond length and lattice parameters from S to Te, reflecting the chalcogen-dependent steric effects. Phonon dispersion calculations confirm their dynamic stability, while electronic structure analysis shows that HfOS and HfOSe are direct band gap semiconductors (1.08 eV and 0.97 eV, respectively), whereas HfOTe exhibits an indirect gap (0.65 eV). Charge density and electrostatic potential analyses highlight the polar covalent bonding nature and asymmetric charge distribution, which are crucial for piezoelectric and dielectric applications. Optical property calculations demonstrate strong broadband absorption across the ultraviolet to near-infrared spectrum (0.6–30 eV), with tunable peaks and high absorption coefficients ( cm−1). Notably, HfOTe extends absorption into the infrared, while HfOS shows dominant UV activity. The refractive index and optical conductivity further reveal chalcogen-dependent trends, with static dielectric constants increasing from 1.82 (HfOS) to 2.24 (HfOTe). Our results establish HfOX monolayers as a promising class of 2D semiconductors with layer-dependent band gaps, anisotropic optical responses, and potential applications in flexible optoelectronics, photovoltaics, and nanoscale dielectric devices.
二维（2D）混合阴离子材料，特别是氧-硫族化合物，通过成分工程为定制电子和光学特性提供了丰富的平台。在这项工作中，我们利用密度泛函理论（DFT）与广义梯度近似（GGA）和混合BLYP泛函对铪基氧硫族化合物单层（HfOX, X = S, Se, Te）进行了全面的第一性原理研究。结构优化表明，三种单分子膜均采用四边形晶格，键长和晶格参数从S到Te呈系统增加，反映了硫依赖的空间效应。声子色散计算证实了它们的动态稳定性，电子结构分析表明hfo和HfOSe是直接带隙半导体（分别为1.08 eV和0.97 eV），而HfOTe则是间接带隙半导体（0.65 eV）。电荷密度和静电势分析强调极性共价键性质和不对称电荷分布，这对压电和介电应用至关重要。光学性质计算表明，在紫外到近红外光谱（0.6-30 eV）上具有强的宽带吸收，具有可调谐的峰和高吸收系数（>7.3×105 cm−1）。值得注意的是，HfOTe将吸收扩展到红外线，而hfo则显示出主要的紫外线活性。折射率和光电导率进一步显示出与硫有关的趋势，静态介电常数从1.82 （HfOS）增加到2.24 （HfOTe）。我们的研究结果表明，HfOX单层材料是一种很有前途的2D半导体材料，具有层相关带隙、各向异性光学响应，在柔性光电子、光伏和纳米级介电器件中具有潜在的应用前景。
{"title":"HfOX monolayers (X = S, Se, Te): Atomically thin semiconductors with tailored band gaps and broadband optical response","authors":"Mohamed Barhoumi , Koussai Lazaar , Wissem Dimassi , Moncef Said","doi":"10.1016/j.susc.2025.122830","DOIUrl":"10.1016/j.susc.2025.122830","url":null,"abstract":"<div><div>Two-dimensional (2D) mixed-anion materials, particularly oxy-chalcogenides, offer a rich platform for tailoring electronic and optical properties through compositional engineering. In this work, we present a comprehensive first-principles investigation of hafnium-based oxy-chalcogenide monolayers (HfOX, X = S, Se, Te) using density functional theory (DFT) with generalized gradient approximation (GGA) and hybrid BLYP functionals. Structural optimizations reveal that all three monolayers adopt tetragonal lattices with a systematically increasing bond length and lattice parameters from S to Te, reflecting the chalcogen-dependent steric effects. Phonon dispersion calculations confirm their dynamic stability, while electronic structure analysis shows that HfOS and HfOSe are direct band gap semiconductors (1.08 eV and 0.97 eV, respectively), whereas HfOTe exhibits an indirect gap (0.65 eV). Charge density and electrostatic potential analyses highlight the polar covalent bonding nature and asymmetric charge distribution, which are crucial for piezoelectric and dielectric applications. Optical property calculations demonstrate strong broadband absorption across the ultraviolet to near-infrared spectrum (0.6–30 eV), with tunable peaks and high absorption coefficients (<span><math><mrow><mo>></mo><mn>7</mn><mo>.</mo><mn>3</mn><mo>×</mo><mn>1</mn><msup><mrow><mn>0</mn></mrow><mrow><mn>5</mn></mrow></msup></mrow></math></span> cm<sup>−1</sup>). Notably, HfOTe extends absorption into the infrared, while HfOS shows dominant UV activity. The refractive index and optical conductivity further reveal chalcogen-dependent trends, with static dielectric constants increasing from 1.82 (HfOS) to 2.24 (HfOTe). Our results establish HfOX monolayers as a promising class of 2D semiconductors with layer-dependent band gaps, anisotropic optical responses, and potential applications in flexible optoelectronics, photovoltaics, and nanoscale dielectric devices.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122830"},"PeriodicalIF":1.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144922376","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 : 2025-12-01Epub 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":"2025-12-01","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 : 2025-12-01Epub 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":"2025-12-01","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 : 2025-12-01Epub 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":"2025-12-01","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 : 2025-12-01Epub Date: 2025-08-15DOI: 10.1016/j.susc.2025.122831
Dinh The Hung , Nguyen Hoang Linh , Tran The Quang , Do Van Truong
We conduct a first-principles study on the mechanical, electronic, and optoelectronic properties of monolayer MoA2 (A = Se, Te) in 1T’ and 2H phases for nanoelectronics. The 2H phase exhibits exceptional mechanical strength, sustaining up to 26 % strain with a peak stress of 12.74 N/m. Electronic analysis reveals direct band gaps of 1.83 eV for MoSe2 and 1.48 eV for MoTe2, while the 1T’ phase remains metallic under strain and electric fields. Notably, the 2H phase undergoes a strain-induced direct-to-indirect bandgap transition, highlighting its sensitivity to mechanical perturbation. Optical absorption in the 2H phase strongly responds to strain and electric fields, with 2H-MoSe2 showing visible-range enhancement. These findings underscore the coupled tunability of MoA2 monolayers, positioning them as promising candidates for flexible, optoelectronic, and field-responsive devices.
{"title":"First-principles study on the mechanical properties and strain- and electric field-tunable electronic and optoelectronic behavior of MoA2 (A = Se, Te) monolayers","authors":"Dinh The Hung , Nguyen Hoang Linh , Tran The Quang , Do Van Truong","doi":"10.1016/j.susc.2025.122831","DOIUrl":"10.1016/j.susc.2025.122831","url":null,"abstract":"<div><div>We conduct a first-principles study on the mechanical, electronic, and optoelectronic properties of monolayer MoA<sub>2</sub> (<em>A</em> = Se, Te) in 1T’ and 2H phases for nanoelectronics. The 2H phase exhibits exceptional mechanical strength, sustaining up to 26 % strain with a peak stress of 12.74 N/m. Electronic analysis reveals direct band gaps of 1.83 eV for MoSe<sub>2</sub> and 1.48 eV for MoTe<sub>2</sub>, while the 1T’ phase remains metallic under strain and electric fields. Notably, the 2H phase undergoes a strain-induced direct-to-indirect bandgap transition, highlighting its sensitivity to mechanical perturbation. Optical absorption in the 2H phase strongly responds to strain and electric fields, with 2H-MoSe<sub>2</sub> showing visible-range enhancement. These findings underscore the coupled tunability of MoA<sub>2</sub> monolayers, positioning them as promising candidates for flexible, optoelectronic, and field-responsive devices.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122831"},"PeriodicalIF":1.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865976","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 : 2025-12-01Epub Date: 2025-08-15DOI: 10.1016/j.susc.2025.122836
Chunlu Wan , Junhua Wang , Xia Deng , Miao Wang , Xiaolan Yang
Based on the density functional theory (DFT), It was found that the adsorption capacity of C2H2, CO and H2 on intrinsic SnS2 was weak, and CH4 on intrinsic SnS2 was strong. Meanwhile, the adsorption energies of these five gas molecules on their surfaces are increased to different degrees. Among them, the adsorption capacity of C2H2 on Nb/SnS2 is stronger, with an adsorption energy of -1.365 eV. From the point of view of the recovery time after adsorption of the gases, at a temperature equal to 498 K, the recovery time of C2H2 gas molecules on Nb/SnS2 is 64.5 s, which makes it a promising gas-sensitive sensor for C2H2. The results show that the replacement of S atoms by Nb atoms in the doping of SnS2 improves the gas adsorption performance of the SnS2 material, and at the same time, its preparation method is close to the reality, and it can be considered to be used as a material for making gas sensors.
{"title":"Density functional theory study of adsorption of dissolved gas in transformer oil on Nb -doped SnS2 monolayer","authors":"Chunlu Wan , Junhua Wang , Xia Deng , Miao Wang , Xiaolan Yang","doi":"10.1016/j.susc.2025.122836","DOIUrl":"10.1016/j.susc.2025.122836","url":null,"abstract":"<div><div>Based on the density functional theory (DFT), It was found that the adsorption capacity of C<sub>2</sub>H<sub>2</sub>, CO and H<sub>2</sub> on intrinsic SnS<sub>2</sub> was weak, and CH<sub>4</sub> on intrinsic SnS<sub>2</sub> was strong. Meanwhile, the adsorption energies of these five gas molecules on their surfaces are increased to different degrees. Among them, the adsorption capacity of C<sub>2</sub>H<sub>2</sub> on Nb/SnS<sub>2</sub> is stronger, with an adsorption energy of -1.365 eV. From the point of view of the recovery time after adsorption of the gases, at a temperature equal to 498 K, the recovery time of C<sub>2</sub>H<sub>2</sub> gas molecules on Nb/SnS<sub>2</sub> is 64.5 s, which makes it a promising gas-sensitive sensor for C<sub>2</sub>H<sub>2</sub>. The results show that the replacement of S atoms by Nb atoms in the doping of SnS<sub>2</sub> improves the gas adsorption performance of the SnS<sub>2</sub> material, and at the same time, its preparation method is close to the reality, and it can be considered to be used as a material for making gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122836"},"PeriodicalIF":1.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144860538","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 : 2025-12-01Epub Date: 2025-08-15DOI: 10.1016/j.susc.2025.122837
E.V. Rut’kov, E.Y. Afanas’eva, N.R. Gall
Interaction between atomic oxygen and carbon on the W(100) surface is being considered in the wide range of temperatures (300 - 2000 K) and concentrations of both adsorbates. Oxygen atoms do not dissolve in the substrate bulk and leave the surface in the form of CO molecules. In the case of initially pure tungsten bulk and at oxygen and carbon coverage ϑ ≈ 0.5 these atoms peacefully coexist on the surface without forming CO molecules up to T ∼ 1050 K; at higher temperatures C atoms are displaced from the surface into the bulk, in the dissolved state. At T > 1400 K, the dissolved carbon atoms come to the surface, forming CO molecules with adsorbed oxygen which are desorbed. Complete purification of the surface is achieved at 1600 K. Carbon atoms predissolved in the tungsten bulk significantly influence the processes of CO molecules formation. In the presence of C atoms preliminary dissolved in the tungsten bulk, the reaction of CO formation with subsequent desorption starts at 800 K, and complete oxygen removal is observed at 1200 K.
{"title":"Physical processes in coadsorption of oxygen and carbon on the W(100) surface: influence of atomic carbon dissolved in the bulk","authors":"E.V. Rut’kov, E.Y. Afanas’eva, N.R. Gall","doi":"10.1016/j.susc.2025.122837","DOIUrl":"10.1016/j.susc.2025.122837","url":null,"abstract":"<div><div>Interaction between atomic oxygen and carbon on the W(100) surface is being considered in the wide range of temperatures (300 - 2000 K) and concentrations of both adsorbates. Oxygen atoms do not dissolve in the substrate bulk and leave the surface in the form of CO molecules. In the case of initially pure tungsten bulk and at oxygen and carbon coverage <em>ϑ</em> ≈ 0.5 these atoms peacefully coexist on the surface without forming CO molecules up to <em>T</em> ∼ 1050 K; at higher temperatures C atoms are displaced from the surface into the bulk, in the dissolved state. At <em>T</em> > 1400 K, the dissolved carbon atoms come to the surface, forming CO molecules with adsorbed oxygen which are desorbed. Complete purification of the surface is achieved at 1600 K. Carbon atoms predissolved in the tungsten bulk significantly influence the processes of CO molecules formation. In the presence of C atoms preliminary dissolved in the tungsten bulk, the reaction of CO formation with subsequent desorption starts at 800 K, and complete oxygen removal is observed at 1200 K.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122837"},"PeriodicalIF":1.8,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865978","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 : 2025-12-01Epub 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":"2025-12-01","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 : 2025-11-01Epub Date: 2025-06-10DOI: 10.1016/j.susc.2025.122801
Naigui Liu , Delu Gao , Dunyou Wang
The dissociation of H2 is crucial for hydrogen storage and industrial hydrogenation processes. This study employs ab initio molecular dynamics calculations to explore the mechanisms of H2 dissociation on Cu19 clusters and Cu19 clusters supported by defective graphene. The findings indicate that the defective graphene-supported Cu19 cluster exhibits more dissociation processes compared to the standalone Cu19 cluster, with each corresponding process also having a lower energy barrier. Analysis using crystal orbital Hamilton population at the transition states reveals that for both cluster types, a higher center of the H2 antibonding state correlates with a reduced dissociation barrier. Furthermore, the reduction in the dissociation barrier on the defective graphene-supported Cu19 cluster is linked to an upward shift in the H2 antibonding-state center relative to that on the Cu19 cluster alone.
{"title":"H2 dissociation barrier governed by antibonding-state center in defective graphene-supported Cu19 cluster","authors":"Naigui Liu , Delu Gao , Dunyou Wang","doi":"10.1016/j.susc.2025.122801","DOIUrl":"10.1016/j.susc.2025.122801","url":null,"abstract":"<div><div>The dissociation of H<sub>2</sub> is crucial for hydrogen storage and industrial hydrogenation processes. This study employs <em>ab initio</em> molecular dynamics calculations to explore the mechanisms of H<sub>2</sub> dissociation on Cu<sub>19</sub> clusters and Cu<sub>19</sub> clusters supported by defective graphene. The findings indicate that the defective graphene-supported Cu<sub>19</sub> cluster exhibits more dissociation processes compared to the standalone Cu<sub>19</sub> cluster, with each corresponding process also having a lower energy barrier. Analysis using crystal orbital Hamilton population at the transition states reveals that for both cluster types, a higher center of the H<sub>2</sub> antibonding state correlates with a reduced dissociation barrier. Furthermore, the reduction in the dissociation barrier on the defective graphene-supported Cu<sub>19</sub> cluster is linked to an upward shift in the H<sub>2</sub> antibonding-state center relative to that on the Cu<sub>19</sub> cluster alone.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122801"},"PeriodicalIF":2.1,"publicationDate":"2025-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144270274","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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