Pub Date : 2026-03-01Epub Date: 2025-11-25DOI: 10.1016/j.susc.2025.122895
Tong Liu , Enqiang Hao , Xujie Wang , Congcong Zhu , Kaiyue Wang
The low-concentration adsorption of nitrogen oxide (NOx) gases on traditional gas-sensitive materials poses significant challenges for the development of gas sensor devices. Two-dimensional materials, represented by transition metal sulfides, are regarded as one of the most promising candidates for next-generation gas-sensitive materials. In this study, we constructed a two-dimensional MoS2 monolayer structure with strong hybridization capability via d-orbital transition metal Ti substitution doping (Ti–MoS2). By modulating the electronic structure and bonding coordination between Ti and the MoS2 matrix, we aimed to achieve highly efficient adsorption of NOx. Based on density functional theory (DFT) calculations, we systematically compared and analyzed the energy band structures, charge density distributions, adsorption properties, and sensitivity of four gas molecules (NO2, NO, CO, and CO2) within the MoS2 adsorption system before and after Ti doping. The results demonstrate that strong interactions and favorable charge transfer occur between the gas molecules and the substrate upon Ti doping, leading to significantly enhanced adsorption performance for all four gas molecules on the Ti–MoS2 monolayer. In particular, the adsorption energies for NO2 and NO increased by 2 to 4 times. Furthermore, using orbital hybridization theory and bonding theory, we deeply analyzed the influence of Ti doping on the energy bands and orbital hybridization, elucidating the interaction mechanism between Ti–MoS2 and nitrogen oxides. This work provides a feasible strategy for enhancing the NOx capture performance of two-dimensional molybdenum-based material systems.
{"title":"First-principles calculations of Ti doping-induced charge transfer between NOx and MoS2 to enhance gas-sensitive sensing performance","authors":"Tong Liu , Enqiang Hao , Xujie Wang , Congcong Zhu , Kaiyue Wang","doi":"10.1016/j.susc.2025.122895","DOIUrl":"10.1016/j.susc.2025.122895","url":null,"abstract":"<div><div>The low-concentration adsorption of nitrogen oxide (NO<sub>x</sub>) gases on traditional gas-sensitive materials poses significant challenges for the development of gas sensor devices. Two-dimensional materials, represented by transition metal sulfides, are regarded as one of the most promising candidates for next-generation gas-sensitive materials. In this study, we constructed a two-dimensional MoS<sub>2</sub> monolayer structure with strong hybridization capability via d-orbital transition metal Ti substitution doping (Ti–MoS<sub>2</sub>). By modulating the electronic structure and bonding coordination between Ti and the MoS<sub>2</sub> matrix, we aimed to achieve highly efficient adsorption of NO<sub>x</sub>. Based on density functional theory (DFT) calculations, we systematically compared and analyzed the energy band structures, charge density distributions, adsorption properties, and sensitivity of four gas molecules (NO<sub>2</sub>, NO, CO, and CO<sub>2</sub>) within the MoS<sub>2</sub> adsorption system before and after Ti doping. The results demonstrate that strong interactions and favorable charge transfer occur between the gas molecules and the substrate upon Ti doping, leading to significantly enhanced adsorption performance for all four gas molecules on the Ti–MoS<sub>2</sub> monolayer. In particular, the adsorption energies for NO<sub>2</sub> and NO increased by 2 to 4 times. Furthermore, using orbital hybridization theory and bonding theory, we deeply analyzed the influence of Ti doping on the energy bands and orbital hybridization, elucidating the interaction mechanism between Ti–MoS<sub>2</sub> and nitrogen oxides. This work provides a feasible strategy for enhancing the NO<sub>x</sub> capture performance of two-dimensional molybdenum-based material systems.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122895"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617280","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 WS2 thin layers were deposited on SiO2 /Si substrate by pulsed laser deposition (PLD). The third harmonic Q switched Nd:YAG (Neodymium-doped Yttrium Aluminum Garnet) laser of 355 nm wavelength and nanosecond pulse duration was used. The laser energy was tuned between 20 mJ to 30 mJ. The influence of the laser energy on the thickness, optical and electrical transport properties of the layers was studied. The A1g (Γ) & E12g(Γ) Raman peak position difference increased and the I E12g/I A1g peak intensity ratio decreased with the increase of the laser energy. It indicated the increase in the number of WS2 layers with the increase of the laser energy. The X-ray diffraction (XRD) showed a mixed polymorphic phase of 2H and 1T WS2. It also indicated prominent (002) 2H WS2 peak for 25 mJ and 30 mJ laser energy and an additional 1T WS2 peak for 20 mJ laser energy. The energy-dispersive X-ray (EDX) analysis showed S (Sulfur) deficient WS2 layers. The spectroscopic ellipsometry (SE) was used to determine layer thickness, bandgap, electrical conductivity and carrier mobility of the layers. The SE fitted results showed WS2 layer thickness of 0.7 nm, 1.4 nm & 2.0 nm for laser energy of 20 mJ, 25 mJ & 30 mJ, respectively. The SE fitted data showed that the conductivity and the bandgap decreased with the increase of the laser energy. The uniqueness of the study lies on low laser energy investigation of PLD and optical and electrical characterization of WS2 layers by SE.
{"title":"Facile synthesis of pulsed laser deposited polymorphic WS2 nanolayers and manipulation of layer thickness by tuning laser energy","authors":"Bidyut Bhattacharjee , Ashwini Kumar Sharma , Gobinda Pradhan","doi":"10.1016/j.susc.2025.122893","DOIUrl":"10.1016/j.susc.2025.122893","url":null,"abstract":"<div><div>The WS<sub>2</sub> thin layers were deposited on SiO<sub>2</sub> /Si substrate by pulsed laser deposition (PLD). The third harmonic Q switched Nd:YAG (Neodymium-doped Yttrium Aluminum Garnet) laser of 355 nm wavelength and nanosecond pulse duration was used. The laser energy was tuned between 20 mJ to 30 mJ. The influence of the laser energy on the thickness, optical and electrical transport properties of the layers was studied. The A<sub>1g</sub> (Γ) & E<sup>1</sup><sub>2g</sub>(Γ) Raman peak position difference increased and the I E<sup>1</sup><sub>2g</sub>/I A<sub>1g</sub> peak intensity ratio decreased with the increase of the laser energy. It indicated the increase in the number of WS<sub>2</sub> layers with the increase of the laser energy. The X-ray diffraction (XRD) showed a mixed polymorphic phase of 2H and 1T WS<sub>2</sub>. It also indicated prominent (002) 2H WS<sub>2</sub> peak for 25 mJ and 30 mJ laser energy and an additional 1T WS<sub>2</sub> peak for 20 mJ laser energy. The energy-dispersive X-ray (EDX) analysis showed S (Sulfur) deficient WS<sub>2</sub> layers. The spectroscopic ellipsometry (SE) was used to determine layer thickness, bandgap, electrical conductivity and carrier mobility of the layers. The SE fitted results showed WS<sub>2</sub> layer thickness of 0.7 nm, 1.4 nm & 2.0 nm for laser energy of 20 mJ, 25 mJ & 30 mJ, respectively. The SE fitted data showed that the conductivity and the bandgap decreased with the increase of the laser energy. The uniqueness of the study lies on low laser energy investigation of PLD and optical and electrical characterization of WS<sub>2</sub> layers by SE.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122893"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145683017","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 : 2026-03-01Epub Date: 2025-12-16DOI: 10.1016/j.susc.2025.122913
Shiji Zhu , Xiaojun Xin , Gang Chen , Pucha Song , Shulong Li , Hengtao Li , Chunsheng Guo , Yong Zhao
The development of high-performance anode materials is a pivotal challenge for advancing lithium-ion battery technology. Two-dimensional boron-carbon monolayers have emerged as promising candidates due to their tunable electronic properties and structural robustness. This study proposes a B₄C₁₂ monolayer as a potential high-capacity anode through systematic density functional theory calculations. Our first-principles results indicate that the B₄C₁₂ monolayer exhibits spontaneous lithium adsorption with favorable binding energy, ensuring structural integrity during lithiation. Notably, the theoretical specific capacity is several times higher than that of traditional graphite anodes. However, this considerable advantage remains theoretical, and its practical realization is contingent upon addressing critical challenges, such as the material's synthesis feasibility and long-term cycling stability under realistic battery operating conditions. Furthermore, the lithiated framework demonstrates minimal volume expansion, high mechanical stiffness, and considerable thermal stability, which are essential for safe operation. These theoretical insights suggest that the B₄C₁₂ monolayer, though not yet experimentally synthesized, represents a conceptually valuable model for guiding the development of next-generation anode materials.
{"title":"A two-dimensional non-metallic anode material for lithium-ion batteries with superior capacity and stability","authors":"Shiji Zhu , Xiaojun Xin , Gang Chen , Pucha Song , Shulong Li , Hengtao Li , Chunsheng Guo , Yong Zhao","doi":"10.1016/j.susc.2025.122913","DOIUrl":"10.1016/j.susc.2025.122913","url":null,"abstract":"<div><div>The development of high-performance anode materials is a pivotal challenge for advancing lithium-ion battery technology. Two-dimensional boron-carbon monolayers have emerged as promising candidates due to their tunable electronic properties and structural robustness. This study proposes a B₄C₁₂ monolayer as a potential high-capacity anode through systematic density functional theory calculations. Our first-principles results indicate that the B₄C₁₂ monolayer exhibits spontaneous lithium adsorption with favorable binding energy, ensuring structural integrity during lithiation. Notably, the theoretical specific capacity is several times higher than that of traditional graphite anodes. However, this considerable advantage remains theoretical, and its practical realization is contingent upon addressing critical challenges, such as the material's synthesis feasibility and long-term cycling stability under realistic battery operating conditions. Furthermore, the lithiated framework demonstrates minimal volume expansion, high mechanical stiffness, and considerable thermal stability, which are essential for safe operation. These theoretical insights suggest that the B₄C₁₂ monolayer, though not yet experimentally synthesized, represents a conceptually valuable model for guiding the development of next-generation anode materials.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122913"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790358","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}
Corrosion, the progressive breakdown of materials through chemical interactions with their surroundings, threatens industrial safety, finances, and the environment. Pyrazole-based compounds, owing to their distinctive chemical reactivity and potential biodegradability, have recently attracted attention as eco-friendly corrosion inhibitors. In this study, five novel pyrazole derivatives—(E)-6-benzylidene-2,3-diphenyl-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (B1), (E)-6-(4-methylbenzylidene)-2-phenyl-3-(p-tolyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (B2), (E)-6-(4-bromobenzylidene)-3-(4-bromophenyl)-2-phenyl-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (B3), (E)-6-(4-methoxybenzylidene)-3-(4-methoxyphenyl)-2-phenyl-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (B4), and (E)-4-(6-(4-(dimethylamino)benzylidene)-2-phenyl-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazol-3-yl)-N,N dimethylaniline (B5) were investigated for their potential to inhibit corrosion on Fe(110) surfaces in the gas phase. The DFT method at the B3LYP/6–311++G(d,p) level was employed to analyze molecular reactivity, Corrosion inhibition, and electronic properties, while Monte Carlo (MC) simulations were used to investigate the adsorption behavior of the compounds on the Fe (110) surface in a variety of medium dry environments, and an Acidic environment (150 H2O). Comprehensive evaluation of the B1–B5 inhibitors, based on MC adsorption energy, and DFT method, like dipole moment, and energy gap, highlights notable trends in anticorrosive performance. B5 stands out with the strongest adsorption energy (−225.765 kcal/mol) in a dry environment, (-3360.46 kcal/mol) in an acidic environment, the largest dipole moment ∼5.00 Debye, and the narrowest energy gap 3.154 eV, affirming its superior inhibition efficiency. In contrast, B3 is the least effective due to weak adsorption and unfavorable electronic parameters, while B4 and B2 present intermediate but meaningful inhibitory properties. According to these results, B5 is the most reactive molecule and the most promising option for sophisticated corrosion inhibition applications.
{"title":"Computational insights into the corrosion inhibition mechanisms of pyrazole derivatives on Fe(110) surfaces: A DFT and monte carlo approach","authors":"Kosrat Nazad Kaka , Rebaz Obaid Kareem , Abdalla Ali Amin , Rebaz Anwar Omer , Yousif Hussein Azeez , Aras Abdalrahman Hamad","doi":"10.1016/j.susc.2025.122911","DOIUrl":"10.1016/j.susc.2025.122911","url":null,"abstract":"<div><div>Corrosion, the progressive breakdown of materials through chemical interactions with their surroundings, threatens industrial safety, finances, and the environment. Pyrazole-based compounds, owing to their distinctive chemical reactivity and potential biodegradability, have recently attracted attention as eco-friendly corrosion inhibitors. In this study, five novel pyrazole derivatives—(E)-6-benzylidene-2,3-diphenyl-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (<strong>B1</strong>), (E)-6-(4-methylbenzylidene)-2-phenyl-3-(p-tolyl)-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (<strong>B2</strong>), (E)-6-(4-bromobenzylidene)-3-(4-bromophenyl)-2-phenyl-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (<strong>B3</strong>), (E)-6-(4-methoxybenzylidene)-3-(4-methoxyphenyl)-2-phenyl-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazole (<strong>B4</strong>), and (E)-4-(6-(4-(dimethylamino)benzylidene)-2-phenyl-2,3,3a,4,5,6-hexahydrocyclopenta[c]pyrazol-3-yl)-N,N dimethylaniline (<strong>B5</strong>) were investigated for their potential to inhibit corrosion on Fe(110) surfaces in the gas phase. The DFT method at the B3LYP/6–311++<em>G</em>(d,p) level was employed to analyze molecular reactivity, Corrosion inhibition, and electronic properties, while Monte Carlo (MC) simulations were used to investigate the adsorption behavior of the compounds on the Fe (110) surface in a variety of medium dry environments, and an Acidic environment (150 H2O). Comprehensive evaluation of the <strong>B1–B5</strong> inhibitors, based on MC adsorption energy, and DFT method, like dipole moment, and energy gap, highlights notable trends in anticorrosive performance. <strong>B5</strong> stands out with the strongest adsorption energy (−225.765 kcal/mol) in a dry environment<strong>, (</strong>-3360.46 kcal/mol) in <strong>an</strong> acidic environment, the largest dipole moment ∼5.00 Debye, and the narrowest energy gap 3.154 eV, affirming its superior inhibition efficiency. In contrast, <strong>B3</strong> is the least effective due to weak adsorption and unfavorable electronic parameters, while <strong>B4</strong> and <strong>B2</strong> present intermediate but meaningful inhibitory properties. According to these results, B5 is the most reactive molecule and the most promising option for sophisticated corrosion inhibition applications.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122911"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790371","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 : 2026-03-01Epub Date: 2025-12-12DOI: 10.1016/j.susc.2025.122910
Guozheng Zhao, Zhongfei Xia, Jianfeng Jia
The adsorption and activation of nitrobenzene on transition-metal clusters were systematically investigated using density functional theory (DFT) calculations. A truncated octahedral model exposing both (111) and (100) facets was employed to represent Cu, Ag, and Au clusters, and multiple adsorption configurations were fully optimized. Geometrical analyses demonstrate that nitrobenzene preferentially adsorbs at boundary sites where (111) and (100) facets meet, with Cu providing the strongest binding accompanied by pronounced N–O bond elongation and C–N contraction. Mulliken charge population and projected density of states (PDOS) reveal significant metal-to-adsorbate electron transfer, particularly to the oxygen atoms, thereby weakening the N–O bonds and facilitating nitro group activation. Frontier orbital analysis shows strong overlap between oxygen 2p and metal d states in the HOMO region, along with LUMO delocalization over the nitro group and the cluster, confirming efficient orbital hybridization. These findings establish that Cu clusters provide asymmetric activation favoring stepwise N–O bond cleavage, Ag induces more symmetric dual N–O weakening, and Au leads to weaker yet asymmetric activation. This work provides a comprehensive mechanistic understanding of nitrobenzene activation on coinage-metal clusters and offers theoretical insights into the rational design of catalytic systems for selective nitro reduction.
{"title":"First-principles investigation of nitrobenzene adsorption and activation on Cu, Ag, and Au clusters: Geometrical, energetic, and electronic insights","authors":"Guozheng Zhao, Zhongfei Xia, Jianfeng Jia","doi":"10.1016/j.susc.2025.122910","DOIUrl":"10.1016/j.susc.2025.122910","url":null,"abstract":"<div><div>The adsorption and activation of nitrobenzene on transition-metal clusters were systematically investigated using density functional theory (DFT) calculations. A truncated octahedral model exposing both (111) and (100) facets was employed to represent Cu, Ag, and Au clusters, and multiple adsorption configurations were fully optimized. Geometrical analyses demonstrate that nitrobenzene preferentially adsorbs at boundary sites where (111) and (100) facets meet, with Cu providing the strongest binding accompanied by pronounced N–O bond elongation and C–N contraction. Mulliken charge population and projected density of states (PDOS) reveal significant metal-to-adsorbate electron transfer, particularly to the oxygen atoms, thereby weakening the N–O bonds and facilitating nitro group activation. Frontier orbital analysis shows strong overlap between oxygen 2<em>p</em> and metal <em>d</em> states in the HOMO region, along with LUMO delocalization over the nitro group and the cluster, confirming efficient orbital hybridization. These findings establish that Cu clusters provide asymmetric activation favoring stepwise N–O bond cleavage, Ag induces more symmetric dual N–O weakening, and Au leads to weaker yet asymmetric activation. This work provides a comprehensive mechanistic understanding of nitrobenzene activation on coinage-metal clusters and offers theoretical insights into the rational design of catalytic systems for selective nitro reduction.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"766 ","pages":"Article 122910"},"PeriodicalIF":1.8,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790373","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 : 2026-02-01Epub Date: 2025-10-17DOI: 10.1016/j.susc.2025.122870
Fabien Mortier , Di Zhao , Minoru Otani , Samuel Bernard , Yun Wang , Assil Bouzid
We investigate electrochemical properties of electrified MoS/water interface under applied bias potential. We show that water molecules rearrange depending on whether the surface is positively or negatively charged. A positive charge pulls water’s oxygen atoms closer to the surface, while extra electrons make water flip so that hydrogen atoms get nearer the surface. Abrupt changes are observed in the double layer charge and in the capacitance evolution as a function of bias potential and are explained by semiconductor nature of the MoS material. Overall, our findings confirm earlier results on the water dynamics at electrified metal–water interfaces and highlight that using explicit and hybrid modeling approaches helps to capture the fine details of electrochemical processes at solid/liquid interfaces.
{"title":"First-principles investigation of electrified monolayered MoS2/water interface","authors":"Fabien Mortier , Di Zhao , Minoru Otani , Samuel Bernard , Yun Wang , Assil Bouzid","doi":"10.1016/j.susc.2025.122870","DOIUrl":"10.1016/j.susc.2025.122870","url":null,"abstract":"<div><div>We investigate electrochemical properties of electrified MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/water interface under applied bias potential. We show that water molecules rearrange depending on whether the surface is positively or negatively charged. A positive charge pulls water’s oxygen atoms closer to the surface, while extra electrons make water flip so that hydrogen atoms get nearer the surface. Abrupt changes are observed in the double layer charge and in the capacitance evolution as a function of bias potential and are explained by semiconductor nature of the MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> material. Overall, our findings confirm earlier results on the water dynamics at electrified metal–water interfaces and highlight that using explicit and hybrid modeling approaches helps to capture the fine details of electrochemical processes at solid/liquid interfaces.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"764 ","pages":"Article 122870"},"PeriodicalIF":1.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145326792","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 : 2026-02-01Epub Date: 2025-10-15DOI: 10.1016/j.susc.2025.122869
Theunis Nel , Jean Isabelle du Toit , Hermanus Cornelius Moolman Vosloo , Cornelia Gertina Catharina Elizabeth van Sittert
Despite recent advances towards understanding SO2 oxidation to H2SO4 and H2 on Pt, uncertainties regarding the reaction mechanism and intermediates exist. In this paper, SO2 oxidation with H2O on Pt(111) was modelled with density functional theory. On low surface coverages, SO2 oxidation to H2SO4 and H2 followed an Eley-Rideal instead of a Langmuir-Hinshelwood mechanism. Eley-Rideal oxidation was favoured more when H2O was adsorbed instead of SO2, and in both the Eley-Rideal and Langmuir-Hinshelwood mechanisms, H2SO4 and H2 formation were significantly influenced by reaction intermediates and their adsorption geometries. More energy was consumed by SO2 oxidation to H2SO4 and H2 upon reactant coadsorption, with molecular and dissociated sulphurous acid readily formed as oxidation intermediate.
{"title":"SO2 oxidation with H2O on low surface coverage Pt(111): A density functional theory investigation","authors":"Theunis Nel , Jean Isabelle du Toit , Hermanus Cornelius Moolman Vosloo , Cornelia Gertina Catharina Elizabeth van Sittert","doi":"10.1016/j.susc.2025.122869","DOIUrl":"10.1016/j.susc.2025.122869","url":null,"abstract":"<div><div>Despite recent advances towards understanding SO<sub>2</sub> oxidation to H<sub>2</sub>SO<sub>4</sub> and H<sub>2</sub> on Pt, uncertainties regarding the reaction mechanism and intermediates exist. In this paper, SO<sub>2</sub> oxidation with H<sub>2</sub>O on Pt(111) was modelled with density functional theory. On low surface coverages, SO<sub>2</sub> oxidation to H<sub>2</sub>SO<sub>4</sub> and H<sub>2</sub> followed an Eley-Rideal instead of a Langmuir-Hinshelwood mechanism. Eley-Rideal oxidation was favoured more when H<sub>2</sub>O was adsorbed instead of SO<sub>2</sub>, and in both the Eley-Rideal and Langmuir-Hinshelwood mechanisms, H<sub>2</sub>SO<sub>4</sub> and H<sub>2</sub> formation were significantly influenced by reaction intermediates and their adsorption geometries. More energy was consumed by SO<sub>2</sub> oxidation to H<sub>2</sub>SO<sub>4</sub> and H<sub>2</sub> upon reactant coadsorption, with molecular and dissociated sulphurous acid readily formed as oxidation intermediate.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"764 ","pages":"Article 122869"},"PeriodicalIF":1.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145364302","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 : 2026-02-01Epub Date: 2025-10-06DOI: 10.1016/j.susc.2025.122862
Fatima El Hiri , Zouhir Mansouri , Abedellah El Kenz , Abdelilah Benyoussef , Omar Mounkachi
In recent years, many studies have explored modified or functionalized graphene, such as doped graphene or graphene composites, to enhance Li-ion battery performance. In contrast, our study focuses on pristine graphene to establish a fundamental understanding of its intrinsic properties, combining density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations. This approach provides critical benchmarks for future material design. DFT reveals that lithium preferentially adsorbs at hollow site with a strong binding energy (−1.9 eV), inducing a semi-metal-to-metal transition. The material exhibits a high theoretical capacity (744 mAh/g), a moderate average voltage (0.78 V), and a low Li diffusion barrier (0.31 eV). KMC simulations further quantify the concentration and temperature dependent Li diffusivity, yielding the empirical relation (,T) for Li concentrations in the range [0.01–0.1]. At room temperature, the calculated values span 2 × 10−9 to 5 × 10−8 cm²/s, showing excellent agreement with experimental data.
{"title":"DFT and KMC study of graphene as a benchmark material for Li-Ion battery applications","authors":"Fatima El Hiri , Zouhir Mansouri , Abedellah El Kenz , Abdelilah Benyoussef , Omar Mounkachi","doi":"10.1016/j.susc.2025.122862","DOIUrl":"10.1016/j.susc.2025.122862","url":null,"abstract":"<div><div>In recent years, many studies have explored modified or functionalized graphene, such as doped graphene or graphene composites, to enhance Li-ion battery performance. In contrast, our study focuses on pristine graphene to establish a fundamental understanding of its intrinsic properties, combining density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations. This approach provides critical benchmarks for future material design. DFT reveals that lithium preferentially adsorbs at hollow site with a strong binding energy (−1.9 eV), inducing a semi-metal-to-metal transition. The material exhibits a high theoretical capacity (744 mAh/g), a moderate average voltage (0.78 V), and a low Li diffusion barrier (0.31 eV). KMC simulations further quantify the concentration and temperature dependent Li diffusivity, yielding the empirical relation <span><math><msub><mi>D</mi><mrow><mi>L</mi><mi>i</mi></mrow></msub></math></span>(<span><math><msub><mi>C</mi><mrow><mi>L</mi><mi>i</mi></mrow></msub></math></span>,T) for Li concentrations in the range [0.01–0.1]. At room temperature, the calculated <span><math><msub><mi>D</mi><mrow><mi>L</mi><mi>i</mi></mrow></msub></math></span> values span 2 × 10<sup>−9</sup> to 5 × 10<sup>−8</sup> cm²/s, showing excellent agreement with experimental data.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"764 ","pages":"Article 122862"},"PeriodicalIF":1.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271017","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 : 2026-02-01Epub Date: 2025-10-14DOI: 10.1016/j.susc.2025.122871
Yan Zhang, Hui Qiao, Li Duan
The constructed Z-scheme heterostructure for photocatalytic water splitting is an available approach to overcome serious environmental and energy problems. Here, the monolayers GeC and PtSe2 are used to constructe van der Waals (vdW) heterostructure, and the corresponding electronical structure, Bader charge transfer, work function, optical absorption and solar-to-hydrogen efficiency are calculated in detail based on density functional theory. It is found that the GeC/PtSe2 vdW heterostructure has not only a direct Z-scheme photocatalytic mechanism but also an intrinsic type-II band alignment and a decent band edge position to fully induce the redox reactions of overall water splitting. The direct Z-scheme GeC/PtSe2 vdW heterostructure has a built-in electric field with direction from GeC side to PtSe2 side. This direct Z-scheme GeC/PtSe2 vdW heterostructure also has outstanding optical absorption, high solar-to-hydrogen efficiency and excellent catalytic activity, suggesting its potential application as a photocatalyst for overall water splitting.
{"title":"A promising direct Z-scheme GeC/PtSe2 van der Waals heterostructure as a high-efficiency photocatalyst for overall water splitting","authors":"Yan Zhang, Hui Qiao, Li Duan","doi":"10.1016/j.susc.2025.122871","DOIUrl":"10.1016/j.susc.2025.122871","url":null,"abstract":"<div><div>The constructed Z-scheme heterostructure for photocatalytic water splitting is an available approach to overcome serious environmental and energy problems. Here, the monolayers GeC and PtSe<sub>2</sub> are used to constructe van der Waals (vdW) heterostructure, and the corresponding electronical structure, Bader charge transfer, work function, optical absorption and solar-to-hydrogen efficiency are calculated in detail based on density functional theory. It is found that the GeC/PtSe<sub>2</sub> vdW heterostructure has not only a direct Z-scheme photocatalytic mechanism but also an intrinsic type-II band alignment and a decent band edge position to fully induce the redox reactions of overall water splitting. The direct Z-scheme GeC/PtSe<sub>2</sub> vdW heterostructure has a built-in electric field with direction from GeC side to PtSe<sub>2</sub> side. This direct Z-scheme GeC/PtSe<sub>2</sub> vdW heterostructure also has outstanding optical absorption, high solar-to-hydrogen efficiency and excellent catalytic activity, suggesting its potential application as a photocatalyst for overall water splitting.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"764 ","pages":"Article 122871"},"PeriodicalIF":1.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145364299","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 : 2026-02-01Epub Date: 2025-10-04DOI: 10.1016/j.susc.2025.122860
Narinderjit Singh Sawaran Singh , Shahad Muthana Qasim , Ahmed Aldulaimi , Jameel M.A. Sulaiman , Rafid Jihad Albadr , Waam Nohammed Taher , Mariem Alwan , Hiba Mushtaq , M.A. Diab , Heba A. El-Sabban , Aseel Smerat
In the search for sustainable energy options, finding new, affordable, and reliable anode materials for potassium-ion batteries (KIBs) has become a crucial focus of research. Present research paper presents a potential K anode material in the form of a two-dimensional R-graphyne (R-gyn) monolayer, investigated using first-principles calculations. Stability of R-gyn has been verified through molecular dynamics (MD) simulations, examining both its structure and thermodynamics. Furthermore, an analysis of its electronic structure reveals that the R-gyn monolayer exhibits semi metallic features. Particularly noteworthy is the exceptionally high theoretical specific capacity (TSC) for potassium ions shown by R-gyn, which can reach up to 476.32 mAhg−1. The significant capacity is paired with relatively minor diffusion barriers (95 meV) and advantageous open-circuit voltages (OCVs) ranging between 1.61–0.29 V. These attributes of the suggested R-gyn material suggest its capability to enable high-capacity energy storage and enhance swift ionic diffusion within potassium-ion batteries.
{"title":"R-graphyne monolayers as anodic material for future K-ion batteries: A DFT study","authors":"Narinderjit Singh Sawaran Singh , Shahad Muthana Qasim , Ahmed Aldulaimi , Jameel M.A. Sulaiman , Rafid Jihad Albadr , Waam Nohammed Taher , Mariem Alwan , Hiba Mushtaq , M.A. Diab , Heba A. El-Sabban , Aseel Smerat","doi":"10.1016/j.susc.2025.122860","DOIUrl":"10.1016/j.susc.2025.122860","url":null,"abstract":"<div><div>In the search for sustainable energy options, finding new, affordable, and reliable anode materials for potassium-ion batteries (KIBs) has become a crucial focus of research. Present research paper presents a potential K anode material in the form of a two-dimensional R-graphyne (R-gyn) monolayer, investigated using first-principles calculations. Stability of R-gyn has been verified through molecular dynamics (MD) simulations, examining both its structure and thermodynamics. Furthermore, an analysis of its electronic structure reveals that the R-gyn monolayer exhibits semi metallic features. Particularly noteworthy is the exceptionally high theoretical specific capacity (TSC) for potassium ions shown by R-gyn, which can reach up to 476.32 mAhg<sup>−1</sup>. The significant capacity is paired with relatively minor diffusion barriers (95 meV) and advantageous open-circuit voltages (OCVs) ranging between 1.61–0.29 V. These attributes of the suggested R-gyn material suggest its capability to enable high-capacity energy storage and enhance swift ionic diffusion within potassium-ion batteries.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"764 ","pages":"Article 122860"},"PeriodicalIF":1.8,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145271018","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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