Surface Science最新文献

First-principles investigation of electrified monolayered MoS2/water interface 带电单层MoS2/水界面的第一性原理研究

IF 1.8 4区化学

Surface Science Pub Date : 2025-10-17 DOI: 10.1016/j.susc.2025.122870

Fabien Mortier , Di Zhao , Minoru Otani , Samuel Bernard , Yun Wang , Assil Bouzid

引用次数: 0

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 , 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":"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

First-principles study of the dissociative adsorption of H2S on the Ni(111) surface pre-covered with S atoms by Cr atoms Cr原子预覆盖S原子的Ni（111）表面对H2S解离吸附的第一性原理研究

IF 1.8 4区化学

Surface Science Pub Date : 2025-10-06 DOI: 10.1016/j.susc.2025.122861

Zuoyu Jiang , Bensheng Huang , Tianning Li , Wenli Chen , Jianneng Zheng , Yongyou Zhu

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 , 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":"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 , Bridinette Thiodjio Sendja , Carol Trudel Tchouank Tekou , Giuliana Aquilanti , 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

Biaxial strain modulating optoelectronic responses in Janus MoTeSe monolayers Janus MoTeSe单层膜的双轴应变调制光电响应

IF 1.8 4区化学

Surface Science Pub Date : 2025-10-02 DOI: 10.1016/j.susc.2025.122859

Jinghao Wang , Guili Liu , Xiaotong Yang , Jianlin He , Guoying Zhang

{"title":"Biaxial strain modulating optoelectronic responses in Janus MoTeSe monolayers","authors":"Jinghao Wang , Guili Liu , Xiaotong Yang , Jianlin He , Guoying Zhang","doi":"10.1016/j.susc.2025.122859","DOIUrl":"10.1016/j.susc.2025.122859","url":null,"abstract":"<div><div>The modulation mechanism of biaxial strain (-9 % to 9 %) on the structural stability, electronic properties, and optical properties of Janus monolayer MoTeSe is systematically investigated based on first-principles density functional theory calculations. The pristine monolayer exhibits a direct bandgap of 1.277 eV. Under biaxial tensile strain, the bandgap narrows significantly, decreasing from 1.277 eV to 0.021 eV, thereby enhancing carrier mobility. Notably, a semiconductor-to-metal transition occurs at 9 % tensile strain. Conversely, biaxial compressive strain induces a shift from a direct to an indirect bandgap. Optical analysis reveals that tensile strain causes a red shift in the absorption peaks and relocates energy loss to lower energies. In contrast, compressive strain induces a blue shift in absorption, substantially increasing the absorption coefficient (from 1.062 × 10<sup>5</sup>cm<sup>-1</sup> to 1.278 × 10<sup>5</sup>cm<sup>-1</sup>) and light-harvesting capability. Additionally, compressive strain elevates the static dielectric constant, reaching 3.061 at -9 % strain. The study reveals the role of biaxial strain in modulating the optoelectronic properties of Janus MoTeSe. It provides a theoretical basis for the design of tunable optoelectronic devices based on strain engineering.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"764 ","pages":"Article 122859"},"PeriodicalIF":1.8,"publicationDate":"2025-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145326790","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 , Beate Paulus , Viwat Vchirawongkwin , 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

SERS, docking and MD simulations of 2-methylene-4-oxo-4-[(3,4,5-trichlorophenyl)amino]butanoic acid (MTB): experimental and DFT modeling 2-亚甲基-4-氧-4-[（3,4,5-三氯苯基）氨基]丁酸（MTB）的SERS、对接和MD模拟：实验和DFT建模

IF 1.8 4区化学

Surface Science Pub Date : 2025-10-01 DOI: 10.1016/j.susc.2025.122857

Jamelah S. Al-Otaibi , Y. Sheena Mary , Martin Krátký , Jarmila Vinsova , Maria Cristina Gamberini

{"title":"SERS, docking and MD simulations of 2-methylene-4-oxo-4-[(3,4,5-trichlorophenyl)amino]butanoic acid (MTB): experimental and DFT modeling","authors":"Jamelah S. Al-Otaibi , Y. Sheena Mary , Martin Krátký , Jarmila Vinsova , Maria Cristina Gamberini","doi":"10.1016/j.susc.2025.122857","DOIUrl":"10.1016/j.susc.2025.122857","url":null,"abstract":"<div><div>The search for effective molecular probes and drug candidates requires a clear understanding of their structural, spectroscopic, and biological behavior. In this work, we investigated 2-methylene-4-oxo-4-[(3,4,5-trichlorophenyl)amino]butanoic acid (MTB) through a combination of experimental and computational approaches. Surface-enhanced Raman scattering (SERS) was measured at different concentrations, while theoretical SERS simulations were performed with Ag<sub>6</sub> clusters positioned at the most reactive sites of the molecule. Density functional theory (DFT) calculations, molecular docking, and molecular dynamics (MD) simulations were further employed to explore the electronic properties and binding interactions of MTB with the 4Z8D protein, both in its free form and when complexed with silver clusters. The results show that MTB binds strongly to Ag atoms through chemisorptions and adopts a tilted orientation that changes with concentration. Among the protein-ligand systems, the 4Z8D-MTB-Ag<sub>6</sub>-W1 complex was the most stable, stabilized by a combination of lipophilic, electrostatic, and hydrogen-bonding interactions. These findings highlight MTB as a promising bioactive-candidate whose performance is enhanced in the presence of silver clusters, offering useful insights for drug design and therapeutic development.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"764 ","pages":"Article 122857"},"PeriodicalIF":1.8,"publicationDate":"2025-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145326793","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 , Robert Güttel , 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, Xianquan Ao, Cuiqin Li, 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