Surface Science最新文献_第3页

Adsorption of benzene on pristine, and doped Cu stepped surfaces: A DFT study 原始和掺杂Cu阶梯表面对苯的吸附：DFT研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-03-20 DOI: 10.1016/j.susc.2025.122741

Salma Moussadeq , Meysoun Jabrane , Achraf Benbella , Abdelkader Kara , M‘hammed Mazroui

引用次数: 0

Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach l -半胱氨酸分子在Au（111）表面的自组装建模：一种晶格模型方法

IF 2.1 4区化学

Surface Science Pub Date : 2025-03-20 DOI: 10.1016/j.susc.2025.122740

Mary Tabut , Pavel V. Stishenko , Monica Calatayud

{"title":"Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach","authors":"Mary Tabut , Pavel V. Stishenko , Monica Calatayud","doi":"10.1016/j.susc.2025.122740","DOIUrl":"10.1016/j.susc.2025.122740","url":null,"abstract":"<div><div>The design of chiral materials with enhanced properties has rapidly gained interest. However, the complex modeling of self-assembled monolayers poses significant challenges to theoretical chemists, making it difficult to accurately predict or explain the structure and thermodynamic properties of adsorption layers in surface science. In the present work, we provide new insights into the self-assembly network of <span>l</span>-cysteine molecules on an Au(111) surface using a lattice model approach. The research focuses on the adsorption behavior of <span>l</span>-cysteine in its deprotonated acidic form [NH<sub>3</sub><sup>+</sup>CH(CH<sub>2</sub>S<sup>-</sup>)COOH)], which introduces unique intermolecular interactions due to the charged amino group. Using the Surface Science Modeling and Simulation Toolkit (SuSMoST), we systematically explored multiple adsorption sites and configurations, generating unexplored high-coverage systems that were further analyzed at the density functional level of theory. Our findings highlight the significance of surface arrangements, intra- and inter-molecular interactions in determining the overall stability of the <span>l</span>-cysteine self-assembled monolayers. Among the various configurations analyzed, a newly identified system revealed the highest stability with an adsorption energy of -1.44 eV, competing with previously reported structures.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122740"},"PeriodicalIF":2.1,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Electronic and reactivity changes in epitaxially grown Ce1-xZrxO2-δ (111) thin films 外延生长Ce1-xZrxO2-δ(111)薄膜的电子和反应性变化

IF 2.1 4区化学

Surface Science Pub Date : 2025-03-17 DOI: 10.1016/j.susc.2025.122739

Ashutosh Mishra , Allison M. Robinson , Craig L. Perkins , Eric M. Karp , J. Will Medlin

{"title":"Electronic and reactivity changes in epitaxially grown Ce1-xZrxO2-δ (111) thin films","authors":"Ashutosh Mishra , Allison M. Robinson , Craig L. Perkins , Eric M. Karp , J. Will Medlin","doi":"10.1016/j.susc.2025.122739","DOIUrl":"10.1016/j.susc.2025.122739","url":null,"abstract":"<div><div>Ceria composite catalysts have long been used for ketonization reactions, which is a valuable chemistry for the upgrading of biomass-derived carboxylates. To better understand the interaction of zirconia with ceria in the context of ketonization, thin epitaxial films of ceria-zirconia mixed metal oxide Ce<sub>1-x</sub>Zr<sub>x</sub>O<sub>2-δ</sub> (<em>x</em> = 0–1) were grown on a Pt(111) substrate in ultrahigh vacuum conditions and studied with X-ray photoelectron spectroscopy (XPS). Core level and valence band XPS results suggest a strong interaction between ceria and zirconia cations, possibly due to increased filling of unoccupied 4f<sup>0</sup> orbitals of ceria from neighboring Zr cations in the lattice structure. This leads to a partial reduction of ceria from Ce<sup>4+</sup> to Ce<sup>3+</sup>, with Zr remaining predominantly in the 4+ oxidation state. Ketonization of acetic acid was studied using temperature programmed desorption (TPD) and high-resolution electron energy loss spectroscopy (HREELS). These results found ketonization over mixed Ce-Zr composite oxides exhibited lower activation energies than for pure CeO<sub>2</sub> and ZrO<sub>2</sub>, with Ce<sub>0.38</sub>Zr<sub>0.62</sub>O<sub>2-δ</sub> exhibiting the highest yield of acetone among the studied surfaces. These results suggest the high activity of Ce-Zr catalysts appears to be a result of oxygen vacancy formation, stabilized by electron donation from Zr cations.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122739"},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685725","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

ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing ReaxFF MD模拟了Fe2O3钝化膜在盐酸耦合机械加工中的劣化过程

IF 2.1 4区化学

Surface Science Pub Date : 2025-03-17 DOI: 10.1016/j.susc.2025.122738

Yang Chen, Bin Gu, Bing Wang

引用次数: 0

Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption 单原子合金2.0：利用欠配位获得更强的离解CH4化学吸附

IF 2.1 4区化学

Surface Science Pub Date : 2025-03-06 DOI: 10.1016/j.susc.2025.122735

Debtanu Maiti , Michael P. Harold , Lars C. Grabow

{"title":"Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption","authors":"Debtanu Maiti , Michael P. Harold , Lars C. Grabow","doi":"10.1016/j.susc.2025.122735","DOIUrl":"10.1016/j.susc.2025.122735","url":null,"abstract":"<div><div>Efficient C<img>H bond activation is key to low temperature methane oxidation in catalytic converters of natural gas-powered vehicles. Through <em>ab initio</em> calculations, we investigate the potential enhancement of dissociative CH₄ chemisorption on single atom doped (211) facets of Pt and Pd, the preferred platinum group metals (PGMs) for methane oxidation. Single atom doping at undercoordinated edge sites induces surface relaxation, leading to stronger methane dissociation energies due to dopant-induced expansive lattice strain. Conversely, geometrically restricted subsurface doping imposes compressive strain, resulting in weaker chemisorption energies. Our findings indicate that the <em>d</em>-band model fails to capture these strain-dominated activity trends at single-atom sites. Although subsurface sites are thermodynamically stable for single atom doping under inert conditions, dopant segregation to exposed edge sites becomes more favorable when dissociated methane is chemisorbed on the surface. This study adds a new dimension to the design of single-atom alloy catalysts and encourages experimental efforts to synthesize edge-doped dilute single-atom PGM alloys for enhanced CH₄ activation.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122735"},"PeriodicalIF":2.1,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143642152","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

Raman scattering in a MoS2 monolayer on quartz from DFT calculations: Effect of the substrate 石英上二硫化钼单层的拉曼散射：基底的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-03-04 DOI: 10.1016/j.susc.2025.122725

N.L. Matsko, D.A. Shohonov, V.A. Osipov

{"title":"Raman scattering in a MoS2 monolayer on quartz from DFT calculations: Effect of the substrate","authors":"N.L. Matsko, D.A. Shohonov, V.A. Osipov","doi":"10.1016/j.susc.2025.122725","DOIUrl":"10.1016/j.susc.2025.122725","url":null,"abstract":"<div><div>The effect of a quartz substrate on Raman scattering in a molybdenum disulfide monolayer is analyzed within the DFT framework. The Raman spectra were studied for several types of the MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/SiO<sub>2</sub> interface, corresponding to the case of a “dense” SiO<sub>2</sub> surface, a surface with defects, roughness and an interface with S<img>O chemical bonds. Calculations show that for the vdW type of MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/SiO<sub>2</sub> interaction, the substrate weakly affects Raman scattering in MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, except some extreme configurations of the SiO<sub>2</sub> surface. In contrast, for interface with S<img>O chemical bonds the influence of the substrate becomes much stronger, leading to a noticeable splitting and shift of the <span><math><msubsup><mrow><mi>E</mi></mrow><mrow><mn>2</mn><mi>g</mi></mrow><mrow><mn>1</mn></mrow></msubsup></math></span> and <span><math><msub><mrow><mi>A</mi></mrow><mrow><mn>1</mn><mi>g</mi></mrow></msub></math></span> Raman peaks in the MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122725"},"PeriodicalIF":2.1,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562687","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 of organic molecules on titania: The advantages of using bond orders to gauge interaction strength 有机分子在二氧化钛上的吸附：用键序来衡量相互作用强度的优点

IF 2.1 4区化学

Surface Science Pub Date : 2025-02-27 DOI: 10.1016/j.susc.2025.122727

Simon Albrechts, Léon Luntadila Lufungula, Christian Van Alsenoy, Frank Blockhuys

引用次数: 0

Engineering the surface of WS2 nanosheets by Con clusters to improve the adsorption of C4F7N decomposition gas molecules: A DFT study 用Con簇修饰WS2纳米片表面以提高对C4F7N分解气体分子的吸附：DFT研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-02-24 DOI: 10.1016/j.susc.2025.122722

Rafid Jihad Albadr , Waam mohammed taher , Roopashree R , Aditya Kashyap , Suman Saini , Piyus Kumar Pathak , RSK Sharma , Mariem Alwan , Mahmood Jasem Jawad , Aseel Smerat

{"title":"Engineering the surface of WS2 nanosheets by Con clusters to improve the adsorption of C4F7N decomposition gas molecules: A DFT study","authors":"Rafid Jihad Albadr , Waam mohammed taher , Roopashree R , Aditya Kashyap , Suman Saini , Piyus Kumar Pathak , RSK Sharma , Mariem Alwan , Mahmood Jasem Jawad , Aseel Smerat","doi":"10.1016/j.susc.2025.122722","DOIUrl":"10.1016/j.susc.2025.122722","url":null,"abstract":"<div><div>This work examines the structural stability of the novel Co<sub>n</sub> nanocluster functionalized WS<sub>2</sub> nanosheets for their subsequent application in trapping C<sub>4</sub>F<sub>7</sub>N decomposition gas molecules. Thermodynamic date confirmed the geometrical stability of the Co<sub>n</sub> cluster functionalized WS<sub>2</sub> nanosheets. The strong interaction between the Co clusters and surface S atoms of WS<sub>2</sub> nanosheet was addressed using the electron density difference and density of states analyses. The suggested C<sub>4</sub>F<sub>7</sub>N decomposition gases including C<sub>2</sub>N<sub>2</sub>, C<sub>3</sub>F<sub>7</sub>, CF<sub>3</sub>CN and COF<sub>2</sub> exhibited strong chemical reaction on the substrate, except for CF<sub>4</sub> molecule, for which the weak physical adsorption occurred on the surface of Co functionalized WS<sub>2</sub>. The results exhibited that most of the C<sub>4</sub>F<sub>7</sub>N decomposition gases adsorption changed the electronic properties of Co functionalized WS<sub>2</sub> notably, especially in the case of gases establishing strong covalent bonds to the Co atom. Consequently, Co<sub>n</sub> nanocluster functionalized WS<sub>2</sub> represented semiconductor and may be outstanding candidates for sensing C<sub>4</sub>F<sub>7</sub>N decomposition molecules.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122722"},"PeriodicalIF":2.1,"publicationDate":"2025-02-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143548529","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

The effect of biaxial strain on the optoelectronic properties of a single-layer 2H-GaS system with S vacancies 双轴应变对含S空位的单层2H-GaS体系光电性能的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-02-23 DOI: 10.1016/j.susc.2025.122726

Zilian Tian, Lu Yang, Jianlin He, Huaidong Liu, Xiaotong Yang, Hang Yang, Yao Dong, Wei Zhao

引用次数: 0

Selection of cross-coupling reaction products from Pd-cyclometalled complexes deposited on Ag(110) by tuning preparation conditions. 调整制备条件选择银（110）表面钯环金属配合物的交联反应产物。

IF 2.1 4区化学

Surface Science Pub Date : 2025-02-22 DOI: 10.1016/j.susc.2025.122724

Marija Stojkovska , Jose Eduardo Barcelon , Daniele Perilli , Gianangelo Bracco , Giovanni Carraro , Marco Smerieri , Mario Rocca , Luca Vattuone , Luca Vaghi , Antonio Papagni , Cristiana Di Valentin , Letizia Savio

{"title":"Selection of cross-coupling reaction products from Pd-cyclometalled complexes deposited on Ag(110) by tuning preparation conditions.","authors":"Marija Stojkovska , Jose Eduardo Barcelon , Daniele Perilli , Gianangelo Bracco , Giovanni Carraro , Marco Smerieri , Mario Rocca , Luca Vattuone , Luca Vaghi , Antonio Papagni , Cristiana Di Valentin , Letizia Savio","doi":"10.1016/j.susc.2025.122724","DOIUrl":"10.1016/j.susc.2025.122724","url":null,"abstract":"<div><div>Pd-cyclometallated compounds may be relevant for catalytic purposes, but very little is known about their interactions with metal substrates.</div><div>Here we report a combined low-temperature scanning tunnelling microscopy and density functional theory investigation on the interaction of the cyclometallated compound C<sub>22</sub>H<sub>14</sub>Br<sub>2</sub>N<sub>2</sub>Pd<sub>2</sub>Cl<sub>2</sub> on Ag(110). Upon deposition at low temperature the molecules adsorb in a disordered manner on the surface but, upon annealing to room temperature, a cross-coupling reaction between molecular fragments occurs and ordered ad-layers are observed.</div><div>Comparison of the present result with those previously reported for deposition at 300 K and annealing to higher temperature shows that the final product of the cross-coupling reaction is a different di-phenyl-bi-pyridine isomer. Therefore, we confirm the presence of a rich chemistry at the base of the cyclometallate-metal interaction, that significantly modifies the nature of the compounds, and we envisage the possibility to tune the final product of cross-coupling reactions by selecting the suitable preparation protocol.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"756 ","pages":"Article 122724"},"PeriodicalIF":2.1,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143510118","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0