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DFT and KMC study of graphene as a benchmark material for Li-Ion battery applications 石墨烯作为锂离子电池应用基准材料的DFT和KMC研究
IF 1.8 4区 化学
Surface Science Pub Date : 2025-10-06 DOI: 10.1016/j.susc.2025.122862
Fatima El Hiri , Zouhir Mansouri , Abedellah El Kenz , Abdelilah Benyoussef , Omar Mounkachi
{"title":"DFT and KMC study of graphene as a benchmark material for Li-Ion battery applications","authors":"Fatima El Hiri ,&nbsp;Zouhir Mansouri ,&nbsp;Abedellah El Kenz ,&nbsp;Abdelilah Benyoussef ,&nbsp;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":"2025-10-06","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}
引用次数: 0
R-graphyne monolayers as anodic material for future K-ion batteries: A DFT study 用作未来k离子电池阳极材料的r -石墨烯单层膜:DFT研究
IF 1.8 4区 化学
Surface Science Pub Date : 2025-10-04 DOI: 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
{"title":"R-graphyne monolayers as anodic material for future K-ion batteries: A DFT study","authors":"Narinderjit Singh Sawaran Singh ,&nbsp;Shahad Muthana Qasim ,&nbsp;Ahmed Aldulaimi ,&nbsp;Jameel M.A. Sulaiman ,&nbsp;Rafid Jihad Albadr ,&nbsp;Waam Nohammed Taher ,&nbsp;Mariem Alwan ,&nbsp;Hiba Mushtaq ,&nbsp;M.A. Diab ,&nbsp;Heba A. El-Sabban ,&nbsp;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":"2025-10-04","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}
引用次数: 0
Selenium (VI) removal by volcanic ash material characterized by X-ray absorption spectroscopy 火山灰材料去除硒(VI)的x射线吸收光谱研究
IF 1.8 4区 化学
Surface Science Pub Date : 2025-10-03 DOI: 10.1016/j.susc.2025.122856
Gristianho Lontin Lontin , Bridinette Thiodjio Sendja , Carol Trudel Tchouank Tekou , Giuliana Aquilanti , Hubert Germain Ben-Bolie
{"title":"Selenium (VI) removal by volcanic ash material characterized by X-ray absorption spectroscopy","authors":"Gristianho Lontin Lontin ,&nbsp;Bridinette Thiodjio Sendja ,&nbsp;Carol Trudel Tchouank Tekou ,&nbsp;Giuliana Aquilanti ,&nbsp;Hubert Germain Ben-Bolie","doi":"10.1016/j.susc.2025.122856","DOIUrl":"10.1016/j.susc.2025.122856","url":null,"abstract":"<div><div>This study investigates the potential use of volcanic ash (VA) material from Mount Cameroon as an adsorbent for the removal of selenium (VI) from contaminated solutions. Selenium-sorbed materials were synthesized via a batch adsorption method, and the resulting samples were characterized using scanning electron microscopy (SEM), energy-dispersive spectroscopy (EDS), and X-ray absorption spectroscopy (XAS). The results suggest that Se-sorbed VA material can adopt the local structure of CaSeO₃ and its chemical composition was associated with CaSeO₃, Na₂SeO₃, and Na₂SeO₄. The adsorption mechanisms were related to ion exchange, adsorption, and chemical reduction. Langmuir model was found to be suitable for the adsorption data indicating that the surface of VA adsorbent presents monolayer and homogeneous actives sites. XAS technique could be applied to track changes in oxidation state, resolve the adsorption mechanism, and identify the chemical species and local structure of the sorbed element in the adsorbent material.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122856"},"PeriodicalIF":1.8,"publicationDate":"2025-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145220866","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}
引用次数: 0
A DFT investigation of hydrogen adsorption onto the Al-decorated heptazine-based g-C3N4 nanotubes al修饰的七嗪基g-C3N4纳米管吸附氢的DFT研究
IF 1.8 4区 化学
Surface Science Pub Date : 2025-10-02 DOI: 10.1016/j.susc.2025.122858
Kanthira Kaewsud , Beate Paulus , Viwat Vchirawongkwin , Vithaya Ruangpornvisuti
{"title":"A DFT investigation of hydrogen adsorption onto the Al-decorated heptazine-based g-C3N4 nanotubes","authors":"Kanthira Kaewsud ,&nbsp;Beate Paulus ,&nbsp;Viwat Vchirawongkwin ,&nbsp;Vithaya Ruangpornvisuti","doi":"10.1016/j.susc.2025.122858","DOIUrl":"10.1016/j.susc.2025.122858","url":null,"abstract":"<div><div>The adsorption of multiple hydrogen molecules on two different types of heptazine-based graphitic carbon nitride nanotubes (hg‒C<sub>3</sub>N<sub>4</sub>‒NTs), namely armchair (3,3) and zigzag (6,0) hg‒C<sub>3</sub>N<sub>4</sub>‒NTs, decorated with Al atom, was investigated using the periodic DFT method. The first hydrogen molecule adsorbed on all outer surfaces of Al-decorated hg‒C<sub>3</sub>N<sub>4</sub>‒NTs was found to be a dissociative H<sub>2</sub> chemisorption and exhibited significantly stronger interaction than subsequent hydrogen molecules (the second to fourth). Notably, the first hydrogen molecule adsorbed on Al-decorated on armchair (3,3) and zigzag (6,0) hg‒C<sub>3</sub>N<sub>4</sub>‒NTs demonstrated high potential for hydrogen storage, with the strongest chemisorption observed on Al-decorated zigzag (6,0) hg‒C<sub>3</sub>N<sub>4</sub>‒NT, which exhibited an adsorption energy of -1.89 eV. Furthermore, the corresponding pristine armchair (3,3) and zigzag (6,0) hg‒C<sub>3</sub>N<sub>4</sub>‒NTs can serve as representative molecular models for the hg‒C<sub>3</sub>N<sub>4</sub>‒NTs.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"764 ","pages":"Article 122858"},"PeriodicalIF":1.8,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145236390","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}
引用次数: 0
Surface-dependent CO2 and CO activation on iron and iron carbides: Insights from density functional theory 铁和铁碳化物表面依赖的CO2和CO活化:来自密度泛函理论的见解
IF 1.8 4区 化学
Surface Science Pub Date : 2025-09-19 DOI: 10.1016/j.susc.2025.122855
Athira P , Robert Güttel , Koustuv Ray
{"title":"Surface-dependent CO2 and CO activation on iron and iron carbides: Insights from density functional theory","authors":"Athira P ,&nbsp;Robert Güttel ,&nbsp;Koustuv Ray","doi":"10.1016/j.susc.2025.122855","DOIUrl":"10.1016/j.susc.2025.122855","url":null,"abstract":"<div><div>Conventionally, iron catalysts produce a variety of <em>in-situ</em> carbides, which are sometimes identified as the active phase in CO<sub>2</sub> and CO hydrogenation, Reverse water gas shift (RWGS) and Fischer–Tropsch synthesis (FTS) reactions. However, the key questions arise towards the role of surface Fe and C atoms of iron carbides towards CO<sub>2</sub> and CO activation. Spin-polarised Density Functional Theory (DFT) calculations performed on Fe metal and Fe-C-terminated surfaces of <em>η</em>-Fe<sub>2</sub>C, <em>θ</em>-Fe<sub>3</sub>C, and <em>χ</em>-Fe<sub>5</sub>C<sub>2</sub> iron carbides reveal that, (i) surface carbon brings more stability to Fe-C-terminated surfaces compared to Fe-terminated iron carbides and metallic iron, (ii) Fe-terminated iron carbides and metallic iron are more conducive towards the exothermic CO<sub>2</sub>, CO adsorption than the Fe-C-terminated iron carbides. Moreover, electronic structure analysis unveils that Fe-C-terminated surfaces are comparatively less reactive due to the occurrence of the d-band center very far from the Fermi Level. Furthermore, moderately stable Fe(110) is found as the most preferred surface, favouring direct dissociation of both CO<sub>2</sub> and CO kinetically and thermodynamically compared to all carbides considered. Overall, this study systematically analysed the role of surface energy, termination, surface Fe/C ratio, and surface C atom in iron carbides on the activation of CO<sub>2</sub> and CO.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122855"},"PeriodicalIF":1.8,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145159177","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}
引用次数: 0
Adsorption mechanism of H2O/oleate on α-quartz (101) surface with Al and Fe impurities/cations: DFT study and experimental verification Al和Fe杂质/阳离子在α-石英(101)表面的吸附机理:DFT研究和实验验证
IF 1.8 4区 化学
Surface Science Pub Date : 2025-09-19 DOI: 10.1016/j.susc.2025.122854
Qi Liu, Xianquan Ao, Cuiqin Li, Dilan Cheng
{"title":"Adsorption mechanism of H2O/oleate on α-quartz (101) surface with Al and Fe impurities/cations: DFT study and experimental verification","authors":"Qi Liu,&nbsp;Xianquan Ao,&nbsp;Cuiqin Li,&nbsp;Dilan Cheng","doi":"10.1016/j.susc.2025.122854","DOIUrl":"10.1016/j.susc.2025.122854","url":null,"abstract":"<div><div>Flotation is an indispensable approach for efficiently separating gangue minerals from phosphate rock, with significant implications for the development and utilization of mineral resources in a highly efficient and sustainable manner. The Al and Fe elements are incorporated as impurity defects within quartz crystals, which alter the physicochemical properties of quartz minerals and subsequently influence their flotation behavior. The present study investigated the impact of Al and Fe impurity defects on the crystal structure, electronic characteristics, and surface wettability of α-quartz through density function theory (DFT). The calculation results suggest that the α-quartz with impurity defects alter the structure crystal and electronic structure properties of α-quartz. The presence of impurity defect further raises the adsorption energy of the H<sub>2</sub>O molecule and decreases the interaction between the α-quartz (101) surface and the H<sub>2</sub>O molecule. In addition, the wettability of α-quartz (101) hydrated surface treated with Al<sup>3+</sup> and Fe<sup>3+</sup> and its adsorption effect on the H<sub>2</sub>O molecule or oleate ion (OL<sup>-</sup>) were studied by DFT and experimental. The findings testify that OL<sup>-</sup> can be adsorbed on α-quartz (101) hydrated surface via Al<sup>3+</sup> and Fe<sup>3+</sup>, thereby enhancing the hydrophobicity of quartz surface and improving natural flotation recovery. The computational prediction was validated by experimental results. Consequently, the existence of Al and Fe impurities/cations can improve the surface wettability of α-quartz, which is conducive to enhancing the natural floatability and provides valuable guidance for the flotation process.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122854"},"PeriodicalIF":1.8,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118878","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}
引用次数: 0
Reproducibility of magnetron-sputter co-deposited ZrCu metallic glasses 磁控溅射共沉积ZrCu金属玻璃的再现性
IF 1.8 4区 化学
Surface Science Pub Date : 2025-09-17 DOI: 10.1016/j.susc.2025.122853
Heloisa H.P. Silva , Matheus R.B. do Amaral , Angelo L. Gobbi , Carlos A.R. Costa , Edson R. Leite , Jefferson Bettini
{"title":"Reproducibility of magnetron-sputter co-deposited ZrCu metallic glasses","authors":"Heloisa H.P. Silva ,&nbsp;Matheus R.B. do Amaral ,&nbsp;Angelo L. Gobbi ,&nbsp;Carlos A.R. Costa ,&nbsp;Edson R. Leite ,&nbsp;Jefferson Bettini","doi":"10.1016/j.susc.2025.122853","DOIUrl":"10.1016/j.susc.2025.122853","url":null,"abstract":"<div><div>In this work, the reproducibility of the magnetron sputtering technique was studied for more than three years using three sets of metallic glass samples grown by co-deposition of Zr and Cu. The reproducibility of metallic glasses or amorphous thin films is particularly critical due to their sensitivity to composition and structure. The analysis was made considering composition and deposition rate variation among the three sets and among the samples with different compositions of Zr<sub>x</sub>Cu<sub>1-x</sub> and pure Zr and Cu. The composition was measured using Energy Dispersive Spectroscopy and Electron Energy Loss Spectroscopy, and the deposition rate was analyzed by Atomic Force Microscopy. The electron Pair Distribution Function was used to study the structural variation among the three sets and the samples in each set. Finally, the oxygen incorporation in the samples was investigated by electron Pair Distribution Function, Energy Loss Spectroscopy, and X-ray Photoelectron Spectroscopy to understand the oxygen profile incorporation. The analysis of the sets of samples indicated that reproducibility should be improved in the sputtering process of ZrCu alloys. Some improvements to increase the reproducibility of the sputtering technique were suggested.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122853"},"PeriodicalIF":1.8,"publicationDate":"2025-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145118879","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}
引用次数: 0
SO2 adsorption properties of non-metal doped single-layer WSe2: A first-principles study 非金属掺杂单层WSe2对SO2吸附性能的第一性原理研究
IF 1.8 4区 化学
Surface Science Pub Date : 2025-09-12 DOI: 10.1016/j.susc.2025.122851
Zilian Tian, Lu Yang, Yanshuang Zhang, Yao Dong, Wei Zhao, Hang Yang
{"title":"SO2 adsorption properties of non-metal doped single-layer WSe2: A first-principles study","authors":"Zilian Tian,&nbsp;Lu Yang,&nbsp;Yanshuang Zhang,&nbsp;Yao Dong,&nbsp;Wei Zhao,&nbsp;Hang Yang","doi":"10.1016/j.susc.2025.122851","DOIUrl":"10.1016/j.susc.2025.122851","url":null,"abstract":"<div><div>The threat posed by harmful gases such as sulfur dioxide (SO<sub>2</sub>) to the environment and human health is growing increasingly severe, making developing highly efficient gas-sensing materials a critical research focus. This study employs first-principles density functional theory (DFT) to systematically investigate the role of silicon (Si) doping in the SO<sub>2</sub> adsorption process of single-layer WSe<sub>2</sub>. The computational results indicate that Si doping significantly enhances the adsorption capacity of WSe<sub>2</sub> toward SO<sub>2</sub>, with the adsorption energy increasing from -1.364 eV in intrinsic WSe<sub>2</sub> to -3.860 eV, suggesting that doping strengthens the interaction between the material and gas molecules. Further analysis shows that Si doping reduces the bandgap of WSe<sub>2</sub> from 1.599 eV to 1.092 eV. Despite the narrowing of the bandgap, the material retains its semiconductor properties. Following the adsorption of SO<sub>2</sub>, a bandgap narrowing to 0.113 eV was observed, indicating an enhancement in the material’s sensitivity to gas response due to the synergistic effect of doping and gas adsorption. In the composite system with SO<sub>2</sub> adsorption, an increase in the work function of the material from 5.09 eV to 5.21 eV was recorded, suggesting an enhancement in the interfacial electric field due to the synergistic effect of doping and gas adsorption, thereby optimising electron transfer and gas recognition capabilities. Differential charge density analysis revealed that Si doping and SO<sub>2</sub> adsorption significantly induced interfacial charge transfer, improving gas recognition performance and electronic response. Optical performance analysis demonstrated that Si doping and SO<sub>2</sub> adsorption jointly improve the material’s optical absorption properties. The intensity of the central absorption peak following the adsorption of SO<sub>2</sub> by Si-doped WSe<sub>2</sub> has been shown to increase to 14.39 × 10<sup>4</sup> cm<sup>−1</sup>, representing a 2.1 % increase compared with the intrinsic system. The findings of this study provide a theoretical foundation for the design of high-performance gas sensors and optoelectronic devices, thereby opening new avenues for the regulation of the optoelectronic properties of two-dimensional materials.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"763 ","pages":"Article 122851"},"PeriodicalIF":1.8,"publicationDate":"2025-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145107224","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}
引用次数: 0
DFT study of transition metal-doped HfS2 monolayers for detection of thermal runaway gases in lithium-ion batteries 掺杂过渡金属的HfS2单分子膜检测锂离子电池热失控气体的DFT研究
IF 1.8 4区 化学
Surface Science Pub Date : 2025-09-11 DOI: 10.1016/j.susc.2025.122852
Tianyan Jiang, Zhineng Zhou, Feifan Wu, Yuxin Liu, Shiqi Li, Shaolan Lei, Maoqiang Bi
{"title":"DFT study of transition metal-doped HfS2 monolayers for detection of thermal runaway gases in lithium-ion batteries","authors":"Tianyan Jiang,&nbsp;Zhineng Zhou,&nbsp;Feifan Wu,&nbsp;Yuxin Liu,&nbsp;Shiqi Li,&nbsp;Shaolan Lei,&nbsp;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}
引用次数: 0
Density functional theory insights to VOCs adsorption mechanism on Ce/CuO modified TiO2(001) surface: A comparative study on toluene and dichloromethane Ce/CuO修饰TiO2(001)表面对VOCs吸附机理的密度泛函理论研究:甲苯和二氯甲烷的比较研究
IF 1.8 4区 化学
Surface Science Pub Date : 2025-09-09 DOI: 10.1016/j.susc.2025.122850
Siyuan Lei , Yubing Yin , Linlin Xu , Ben Wang , Lele Wang , Changsong Zhou , Lushi Sun
{"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 ,&nbsp;Yubing Yin ,&nbsp;Linlin Xu ,&nbsp;Ben Wang ,&nbsp;Lele Wang ,&nbsp;Changsong Zhou ,&nbsp;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}
引用次数: 0
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