Real-time monitoring of characteristic gases (CO, CO2, and C2H2) released during thermal runaway of lithium-ion batteries is crucial for battery safety. In this paper, the adsorption performance and gas-sensing mechanism of transition metal (Ag, Cu, Pt)-doped HfS2 monolayers for thermal runaway characteristic gases are systematically investigated based on density functional theory. By analyzing the parameters of adsorption energy, charge transfer, density of states and energy band structure, it is found that Cu-HfS2 exhibits optimal adsorption performance for CO with significant charge transfer. In addition, Ag-HfS2 and Pt-HfS2 also show strong chemisorption properties for CO and C2H2. The selective detection and rapid desorption of gases can be realized by modulating the working temperature. The results show that metal doping significantly improves the gas-sensing performance of HfS2, which provides a theoretical basis for the development of highly sensitive and selective lithium-ion battery thermal runaway gas sensors.
{"title":"DFT study of transition metal-doped HfS2 monolayers for detection of thermal runaway gases in lithium-ion batteries","authors":"Tianyan Jiang, Zhineng Zhou, Feifan Wu, Yuxin Liu, Shiqi Li, Shaolan Lei, Maoqiang Bi","doi":"10.1016/j.susc.2025.122852","DOIUrl":"10.1016/j.susc.2025.122852","url":null,"abstract":"<div><div>Real-time monitoring of characteristic gases (CO, CO<sub>2</sub>, and C<sub>2</sub>H<sub>2</sub>) released during thermal runaway of lithium-ion batteries is crucial for battery safety. In this paper, the adsorption performance and gas-sensing mechanism of transition metal (Ag, Cu, Pt)-doped HfS<sub>2</sub> monolayers for thermal runaway characteristic gases are systematically investigated based on density functional theory. By analyzing the parameters of adsorption energy, charge transfer, density of states and energy band structure, it is found that Cu-HfS<sub>2</sub> exhibits optimal adsorption performance for CO with significant charge transfer. In addition, Ag-HfS<sub>2</sub> and Pt-HfS<sub>2</sub> also show strong chemisorption properties for CO and C<sub>2</sub>H<sub>2</sub>. The selective detection and rapid desorption of gases can be realized by modulating the working temperature. The results show that metal doping significantly improves the gas-sensing performance of HfS<sub>2</sub>, which provides a theoretical basis for the development of highly sensitive and selective lithium-ion battery thermal runaway gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122852"},"PeriodicalIF":1.8,"publicationDate":"2025-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145047181","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 : 2025-09-09DOI: 10.1016/j.susc.2025.122850
Siyuan Lei , Yubing Yin , Linlin Xu , Ben Wang , Lele Wang , Changsong Zhou , Lushi Sun
Toluene and dichloromethane, as representative volatile organic compounds (VOCs) emissions from industrial exhaust gases, have attracted significant scientific attention. This study employs density functional theory (DFT) to investigate the adsorption mechanisms of toluene and dichloromethane on pristine anatase TiO₂(001) and its Ce-doped + CuO-doped surfaces. Results demonstrate that toluene undergoes stable chemisorption on the TiO₂(001) surface. Adsorption is significantly enhanced on both Ce/TiO₂(001) and CuO/TiO₂(001) modified surfaces, characterized by strong electron transfer and stable bonding. The toluene molecule undergoes unstable structural changes on the Ce/TiO2(001) substrate and eventually forms strong chemical bonds with the substrate atoms, indicating a strong adsorption capacity, with an adsorption energy of -190.578 kJ/mol. Dichloromethane also exhibits chemisorption, particularly on Ce/TiO₂(001) and oxygen-bridge CuO/TiO₂(001) surfaces, where it undergoes dechlorination to form Cl and chloromethyl radicals (CH₂Cl•). These radicals subsequently form stable chemical bonds with the surface. The high adsorption energy of dichloromethane on Ce/TiO₂(001) (-510.5 kJ/mol) confirms strong chemisorption. Dechlorination of dichloromethane, producing free Cl that establish stable chemical bonds with Ce atoms, is more advantageous both thermodynamically and kinetically. Subsequently, the CH₂Cl• undergoes an oxidation reaction, with a hydrogen atom being released.
{"title":"Density functional theory insights to VOCs adsorption mechanism on Ce/CuO modified TiO2(001) surface: A comparative study on toluene and dichloromethane","authors":"Siyuan Lei , Yubing Yin , Linlin Xu , Ben Wang , Lele Wang , Changsong Zhou , Lushi Sun","doi":"10.1016/j.susc.2025.122850","DOIUrl":"10.1016/j.susc.2025.122850","url":null,"abstract":"<div><div>Toluene and dichloromethane, as representative volatile organic compounds (VOCs) emissions from industrial exhaust gases, have attracted significant scientific attention. This study employs density functional theory (DFT) to investigate the adsorption mechanisms of toluene and dichloromethane on pristine anatase TiO₂(001) and its Ce-doped + CuO-doped surfaces. Results demonstrate that toluene undergoes stable chemisorption on the TiO₂(001) surface. Adsorption is significantly enhanced on both Ce/TiO₂(001) and CuO/TiO₂(001) modified surfaces, characterized by strong electron transfer and stable bonding. The toluene molecule undergoes unstable structural changes on the Ce/TiO<sub>2</sub>(001) substrate and eventually forms strong chemical bonds with the substrate atoms, indicating a strong adsorption capacity, with an adsorption energy of -190.578 kJ/mol. Dichloromethane also exhibits chemisorption, particularly on Ce/TiO₂(001) and oxygen-bridge CuO/TiO₂(001) surfaces, where it undergoes dechlorination to form Cl and chloromethyl radicals (CH₂Cl•). These radicals subsequently form stable chemical bonds with the surface. The high adsorption energy of dichloromethane on Ce/TiO₂(001) (-510.5 kJ/mol) confirms strong chemisorption. Dechlorination of dichloromethane, producing free Cl that establish stable chemical bonds with Ce atoms, is more advantageous both thermodynamically and kinetically. Subsequently, the CH₂Cl• undergoes an oxidation reaction, with a hydrogen atom being released.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122850"},"PeriodicalIF":1.8,"publicationDate":"2025-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107225","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 : 2025-09-04DOI: 10.1016/j.susc.2025.122842
Xing‘an Cao , Xiushuo Zhang , Peipei Xu
Hexagonal boron nitride (h-BN), known for its exceptional stability as a solid lubricant, holds great promise for applications in nano/micro electromechanical systems (N/MEMS). The friction-contact force curve of suspended h-BN exhibited an anomalous plateau near zero applied load, during which the friction coefficient reached its minimum. Upon applying an electric field, the friction coefficient at this plateau can become negative. As the applied load decreased to a level apporaching the magnitude of adhesion force, the influence of normal load on the contact geometry diminished, while the effect of adhesion became more pronounced, thereby slowing the rate of friction reduction. The transition from contact force to adhesive force as the dominant factor in maintaining contact area is referred to as flexible contact. By analyzing the periodic characteristics of the atomic-scale friction curves, the mechanism by which adhesion drives the transition from rigid to flexible contact—and its contribution to nanofriction is revealed. The ability to tune adhesion, particularly through electrostatic interaction, offers valuable insights into controlling frictional energy dissipation in N/MEMS system.
{"title":"Flexible contact and friction of suspended h-BN dominated by adhesion","authors":"Xing‘an Cao , Xiushuo Zhang , Peipei Xu","doi":"10.1016/j.susc.2025.122842","DOIUrl":"10.1016/j.susc.2025.122842","url":null,"abstract":"<div><div>Hexagonal boron nitride (h-BN), known for its exceptional stability as a solid lubricant, holds great promise for applications in nano/micro electromechanical systems (N/MEMS). The friction-contact force curve of suspended h-BN exhibited an anomalous plateau near zero applied load, during which the friction coefficient reached its minimum. Upon applying an electric field, the friction coefficient at this plateau can become negative. As the applied load decreased to a level apporaching the magnitude of adhesion force, the influence of normal load on the contact geometry diminished, while the effect of adhesion became more pronounced, thereby slowing the rate of friction reduction. The transition from contact force to adhesive force as the dominant factor in maintaining contact area is referred to as flexible contact. By analyzing the periodic characteristics of the atomic-scale friction curves, the mechanism by which adhesion drives the transition from rigid to flexible contact—and its contribution to nanofriction is revealed. The ability to tune adhesion, particularly through electrostatic interaction, offers valuable insights into controlling frictional energy dissipation in N/MEMS system.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122842"},"PeriodicalIF":1.8,"publicationDate":"2025-09-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145027531","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 : 2025-08-28DOI: 10.1016/j.susc.2025.122841
Nicholas A. Szaro, Megan Hoover, Jonathon N. Baker
The study of adsorbate-adsorbate interactions is essential to understanding early crystal growth dynamics. We employ planewave density functional theory to study the binary adatom pair interactions between Cd-Cd, Te-Te, Zn-Zn, Se-Se, Cd-Te, Cd-Se, Cd-Zn, Te-Se, Te-Zn, and Se-Zn adatom pairs on two CdTe(111) surfaces. An analysis of the interaction energies between binary adatom pairs suggests repulsive interactions are common regardless of the relative distance between adatoms. For the CdTe(111)A surface, attractive interactions occur between neighboring chalcogen (i.e., Te and Se) and Group 12 (i.e., Cd and Zn) adatom pairs. For the CdTe(111)B surface, attractive interactions occur between neighboring Group 12 adatoms forming a surface dimer configuration. Furthermore, the formation energy of an adatom pair is decomposed in terms of the electronic, elastic, and adatom binding contributions. For smaller interatomic distances between the adatoms, the formation energy is primarily a function of the electronic interactions, with null contributions from the elastic and adatom binding interactions for Group 12-containing pairs. Because of the less favorable electronic interactions for larger interatomic distances between the adatoms, the formation energies are typically more positive. Lastly, neighboring adatoms significantly increase the barriers of migration on the CdTe(111)A surface relative to unary adatoms for the top-to-fcc and fcc-to-fcc sites, while the migration barriers on the CdTe(111)B surface only increases for the fcc-to-fcc migration of chalcogen species. From this analysis, we illustrate the role of adatom interactions during the early stages of the surface nucleation processes on CdTe(111) thin films.
{"title":"A first principles study on the adsorbate-adsorbate interactions on the CdTe(111) surface with Cd, Te, Zn, and Se adatoms","authors":"Nicholas A. Szaro, Megan Hoover, Jonathon N. Baker","doi":"10.1016/j.susc.2025.122841","DOIUrl":"10.1016/j.susc.2025.122841","url":null,"abstract":"<div><div>The study of adsorbate-adsorbate interactions is essential to understanding early crystal growth dynamics. We employ planewave density functional theory to study the binary adatom pair interactions between Cd-Cd, Te-Te, Zn-Zn, Se-Se, Cd-Te, Cd-Se, Cd-Zn, Te-Se, Te-Zn, and Se-Zn adatom pairs on two CdTe(111) surfaces. An analysis of the interaction energies between binary adatom pairs suggests repulsive interactions are common regardless of the relative distance between adatoms. For the CdTe(111)<em>A</em> surface, attractive interactions occur between neighboring chalcogen (i.e., Te and Se) and Group 12 (i.e., Cd and Zn) adatom pairs. For the CdTe(111)<em>B</em> surface, attractive interactions occur between neighboring Group 12 adatoms forming a surface dimer configuration. Furthermore, the formation energy of an adatom pair is decomposed in terms of the electronic, elastic, and adatom binding contributions. For smaller interatomic distances between the adatoms, the formation energy is primarily a function of the electronic interactions, with null contributions from the elastic and adatom binding interactions for Group 12-containing pairs. Because of the less favorable electronic interactions for larger interatomic distances between the adatoms, the formation energies are typically more positive. Lastly, neighboring adatoms significantly increase the barriers of migration on the CdTe(111)<em>A</em> surface relative to unary adatoms for the top-to-fcc and fcc-to-fcc sites, while the migration barriers on the CdTe(111)<em>B</em> surface only increases for the fcc-to-fcc migration of chalcogen species. From this analysis, we illustrate the role of adatom interactions during the early stages of the surface nucleation processes on CdTe(111) thin films.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122841"},"PeriodicalIF":1.8,"publicationDate":"2025-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145005397","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":"2025-08-28","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}
The oxide/SiC interface is important for devices based on SiC. The major concern for application is electron scattering due to the large amount of interface defects. Here we report an epitaxially grown ultrathin aluminum oxide film on 4H-SiC(0001) by co-annealing an AlO ceramic plate and a 4H-SiC(0001) substrate in hydrogen atmosphere. The result is ()R surface capping structure, which remains stable after exposure to air. This ultrathin oxide exhibits a band gap of . The structural information inferred from X-ray photoemission spectroscopy and x-ray crystal truncation rod scattering suggests that there are almost no dangling bonds in the film and at the interface.
{"title":"Ultrathin epitaxial aluminum oxide film on 4H-SiC(0001) surface","authors":"Anton Visikovskiy , Shotaro Oie , Takushi Iimori , Tetsuroh Shirasawa , Fumio Komori , Satoru Tanaka","doi":"10.1016/j.susc.2025.122834","DOIUrl":"10.1016/j.susc.2025.122834","url":null,"abstract":"<div><div>The oxide/SiC interface is important for devices based on SiC. The major concern for application is electron scattering due to the large amount of interface defects. Here we report an epitaxially grown ultrathin aluminum oxide film on 4H-SiC(0001) by co-annealing an Al<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>O<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> ceramic plate and a 4H-SiC(0001) substrate in hydrogen atmosphere. The result is (<span><math><mrow><mn>3</mn><msqrt><mrow><mn>3</mn></mrow></msqrt><mo>×</mo><mn>3</mn><msqrt><mrow><mn>3</mn></mrow></msqrt></mrow></math></span>)R<span><math><mrow><mn>30</mn><mo>°</mo></mrow></math></span> surface capping structure, which remains stable after exposure to air. This ultrathin oxide exhibits a band gap of <span><math><mrow><mo>∼</mo><mn>6</mn><mspace></mspace><mi>eV</mi></mrow></math></span>. The structural information inferred from X-ray photoemission spectroscopy and x-ray crystal truncation rod scattering suggests that there are almost no dangling bonds in the film and at the interface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122834"},"PeriodicalIF":1.8,"publicationDate":"2025-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144912833","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}
Power transformers are critical devices, and their dissolved gases can indicate early faults. Based on density functional theory (DFT), this study explores Janus WSSe monolayers doped with Pdn (n=1- 4) for detecting Characteristic gases (CO, CO2, C2H4, CH4). Leveraging the intrinsic asymmetry of WSSe, stability analyses indicate superior doping stability on the S side.The gas sensing properties of Pdn (n=1- 4)- WSSe were elucidated through analysis of adsorption energy, band structure, recovery time, and work function. The results show that the conductivity of WSSe doped with Pdn (n=1- 4) clusters increases significantly, and the adsorption energy of CO, CO2 and C2H4 on Pd3-WSSe reaches the maximum, while CH4 adsorption remains weak. Additionally, the doped systems show favorable recovery times for CO, CO2 and C2H4, while the recovery time of CH4 is relatively short. This study provides a solid theoretical support for the application of Janus WSSe in fault gas detection of power transformers.
{"title":"Adsorption and sensing properties of Pdn (n=1- 4) doped Janus WSSe for characteristic gases (CO, CO2, CH4, C2H4) in power transformer: A DFT study","authors":"Tianyan Jiang, Shiqi Li, Chenmeng Liu, Hao Wu, Haibing He, Shaolan Lei, Maoqiang Bi","doi":"10.1016/j.susc.2025.122840","DOIUrl":"10.1016/j.susc.2025.122840","url":null,"abstract":"<div><div>Power transformers are critical devices, and their dissolved gases can indicate early faults. Based on density functional theory (DFT), this study explores Janus WSSe monolayers doped with Pd<sub>n</sub> (n=1- 4) for detecting Characteristic gases (CO, CO<sub>2</sub>, C<sub>2</sub>H<sub>4</sub>, CH<sub>4</sub>). Leveraging the intrinsic asymmetry of WSSe, stability analyses indicate superior doping stability on the S side.The gas sensing properties of Pd<sub>n</sub> (n=1- 4)- WSSe were elucidated through analysis of adsorption energy, band structure, recovery time, and work function. The results show that the conductivity of WSSe doped with Pd<sub>n</sub> (n=1- 4) clusters increases significantly, and the adsorption energy of CO, CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub> on Pd<sub>3</sub>-WSSe reaches the maximum, while CH<sub>4</sub> adsorption remains weak. Additionally, the doped systems show favorable recovery times for CO, CO<sub>2</sub> and C<sub>2</sub>H<sub>4</sub>, while the recovery time of CH<sub>4</sub> is relatively short. This study provides a solid theoretical support for the application of Janus WSSe in fault gas detection of power transformers.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122840"},"PeriodicalIF":1.8,"publicationDate":"2025-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144896015","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 : 2025-08-20DOI: 10.1016/j.susc.2025.122838
Narinderjit Singh Sawaran Singh , Abdulrahman T. Ahmed , Farzona Alimova , Elangovan Muniyandy , Ahmed Kareem Obaid Aldulaimi , Anmar Ghanim Taki , Rafid Jihad Albadr , Waam Mohammed Taher , Mariem Alwan , Hiba Mushtaq , Mohammed Akbar
The development of high-performance toxic gas sensors is critical for environmental monitoring and human health protection. In this study, we present a theoretical investigation into the efficacy of pristine and Al/Ga-doped T-graphene monolayers for nitric oxide (NO) detection. First-principles calculations reveal that pristine T-graphene exhibits limited reactivity and sensitivity toward NO, making it unsuitable for sensing applications. In contrast, Al- and Ga-doped T-graphene demonstrate markedly enhanced NO adsorption, with significantly higher binding energies and substantial electronic property modulations upon gas adsorption. Notably, Ga-doped T-graphene exhibits a strong adsorption energy of –19.20 kcal/mol and a negative Gibbs free energy (–8.39 kcal/mol), confirming spontaneous NO capture with a chemisorption nature. Furthermore, the ultra-fast recovery time (0.01 s) suggests excellent reversibility, positioning Ga-doped T-graphene as a highly promising candidate for practical NO sensing. These findings underscore the potential of doped T-graphene as an efficient, sensitive, and reusable material for next-generation gas sensors.
{"title":"Comparative theoretical study of Al- and Ga-doped T-graphene for enhanced NO sensing","authors":"Narinderjit Singh Sawaran Singh , Abdulrahman T. Ahmed , Farzona Alimova , Elangovan Muniyandy , Ahmed Kareem Obaid Aldulaimi , Anmar Ghanim Taki , Rafid Jihad Albadr , Waam Mohammed Taher , Mariem Alwan , Hiba Mushtaq , Mohammed Akbar","doi":"10.1016/j.susc.2025.122838","DOIUrl":"10.1016/j.susc.2025.122838","url":null,"abstract":"<div><div>The development of high-performance toxic gas sensors is critical for environmental monitoring and human health protection. In this study, we present a theoretical investigation into the efficacy of pristine and Al/Ga-doped T-graphene monolayers for nitric oxide (NO) detection. First-principles calculations reveal that pristine T-graphene exhibits limited reactivity and sensitivity toward NO, making it unsuitable for sensing applications. In contrast, Al- and Ga-doped T-graphene demonstrate markedly enhanced NO adsorption, with significantly higher binding energies and substantial electronic property modulations upon gas adsorption. Notably, Ga-doped T-graphene exhibits a strong adsorption energy of –19.20 kcal/mol and a negative Gibbs free energy (–8.39 kcal/mol), confirming spontaneous NO capture with a chemisorption nature. Furthermore, the ultra-fast recovery time (0.01 s) suggests excellent reversibility, positioning Ga-doped T-graphene as a highly promising candidate for practical NO sensing. These findings underscore the potential of doped T-graphene as an efficient, sensitive, and reusable material for next-generation gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122838"},"PeriodicalIF":1.8,"publicationDate":"2025-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144907554","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 : 2025-08-15DOI: 10.1016/j.susc.2025.122839
Paul S. Bagus , Connie J. Nelin , Michel Sassi , Daniel Baranowski , Tom Autrey , Zdenek Dohnálek , Zbynek Novotny , C. Richard Brundle
The Mg and Al Kα radiation used in standard laboratory sources for X-Ray Photoelectron Spectroscopy, XPS, is not naturally monochromatic because the spin orbit splitting of the Mg and Al 2p shells is not normally resolved. However, since the 2p spin-orbit splitting of the Kα1 and Kα2 X-Rays in these light atoms is small, it is normally ignored. In the present work, the consequences of the departure from monochromaticity is explicitly shown to be extremely small for the representative case of the C(1 s) ionizations in the XPS of the pyrimidine molecule. This conclusion is general and does not depend on the particular molecule studied since the Kα1 and Kα2 BE splittings reflect the spin-orbit splittings in the X-Ray source.
{"title":"Effects of non-monochromaticity in laboratory XPS: Representative example of pyrimidine","authors":"Paul S. Bagus , Connie J. Nelin , Michel Sassi , Daniel Baranowski , Tom Autrey , Zdenek Dohnálek , Zbynek Novotny , C. Richard Brundle","doi":"10.1016/j.susc.2025.122839","DOIUrl":"10.1016/j.susc.2025.122839","url":null,"abstract":"<div><div>The Mg and Al K<sub>α</sub> radiation used in standard laboratory sources for X-Ray Photoelectron Spectroscopy, XPS, is not naturally monochromatic because the spin orbit splitting of the Mg and Al 2p shells is not normally resolved. However, since the 2p spin-orbit splitting of the K<sub>α1</sub> and K<sub>α2</sub> X-Rays in these light atoms is small, it is normally ignored. In the present work, the consequences of the departure from monochromaticity is explicitly shown to be extremely small for the representative case of the C(1 s) ionizations in the XPS of the pyrimidine molecule. This conclusion is general and does not depend on the particular molecule studied since the K<sub>α1</sub> and K<sub>α2</sub> BE splittings reflect the spin-orbit splittings in the X-Ray source.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"762 ","pages":"Article 122839"},"PeriodicalIF":1.8,"publicationDate":"2025-08-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144865463","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 : 2025-08-15DOI: 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":"2025-08-15","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}
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