Surface Science最新文献

First-principles study: Effect of biaxial strain on the optoelectronic properties of O-doped monolayer GaSe

IF 2.1 4区化学

Surface Science Pub Date : 2025-03-27 DOI: 10.1016/j.susc.2025.122744

Wei Zhao, Lu Yang, Jinlin Bao, Huaidong Liu, Shihang Sun, Yanshen Zhao, Xingbin Wei

{"title":"First-principles study: Effect of biaxial strain on the optoelectronic properties of O-doped monolayer GaSe","authors":"Wei Zhao, Lu Yang, Jinlin Bao, Huaidong Liu, Shihang Sun, Yanshen Zhao, Xingbin Wei","doi":"10.1016/j.susc.2025.122744","DOIUrl":"10.1016/j.susc.2025.122744","url":null,"abstract":"<div><div>This paper focuses on the effect of biaxial tensile-compressive strain on the structural stability and photoelectric properties of O-doped monolayer GaSe based on the first calculations. This study demonstrates that the pure structure has good thermal stability at room temperature. The most stable doping is indicated by the O doped formation energy, which is the smallest (-2.57 eV) after doping with atoms B, C, N, O, and F. The O-doped system attains its most stable configuration after applying a strain of -4 %. The introduction of impurity energy levels following atomic doping leads to a considerable decline of the band gap. For the pure structure and O-doped system, the tensile strain leads to a steady decrease in the band gap; compressive strain first increases and then decreases the band gap. Contrasted with the pure structure, applying strains of -6 % and -8 % causes the O-doped system to switch from an indirect to a direct bandgap, increasing the material's photovoltaic conversion efficiency. The absorption peak of monolayer GaSe shifts to the blue with tensile strain. The O-doped system after applying a strain of -8 % performs optimally in terms of light absorption and reflection. The results provide a theoretical basis for applying monolayer GaSe in optoelectronics.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122744"},"PeriodicalIF":2.1,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738931","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

Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy

IF 2.1 4区化学

Surface Science Pub Date : 2025-03-22 DOI: 10.1016/j.susc.2025.122743

Denis V. Potapenko , Zhu Chen , Shenzhen Xu , Xiaofang Yang , Iradwikanari Waluyo , Ari Gilman , Emily A. Carter , Bruce E. Koel

{"title":"Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy","authors":"Denis V. Potapenko , Zhu Chen , Shenzhen Xu , Xiaofang Yang , Iradwikanari Waluyo , Ari Gilman , Emily A. Carter , Bruce E. Koel","doi":"10.1016/j.susc.2025.122743","DOIUrl":"10.1016/j.susc.2025.122743","url":null,"abstract":"<div><div>Ambient pressure X-ray photoelectron spectroscopy (AP-XPS) was used to investigate methanol (CH3OH) adsorption and reaction on the GaP(110) surface. Exposure of CH3OH to GaP(110) at room temperature led to the formation of at least four different surface species as indicated by analysis of C 1s and O 1s XPS features. By combining AP-XPS data with density functional theory calculations, the surface species were identified as methoxy (CH3O*), formaldehyde (CH2O*), and paired methanol (p-CH3O*H) and methoxy (p-CH3O*) species, where “paired” means that they belong to a hydrogen-bonded methoxy-methanol complex. Asterisk * here indicates an adsite. The formation of CH2O* via the dehydrogenation of CH3O* was shown to be limited by the availability of vacant phosphorus (P) sites on GaP(110). With an increase in CH3OH pressure, the fractional coverage of CH3O* species reached 0.55, and the surface P sites were completely saturated with hydrogen. Under a constant CH3OH pressure of 0.5 Torr, the surface concentration of the paired species and of CH2O* remained constant until 400 K. At higher temperatures, thermally driven reactions led to a significant increase in the concentration of surface CHx* species, which suggests that C-O bond cleavage of the CH3O group is the dominant decomposition mechanism on GaP(110). Based on the reactivity of GaP(110) toward CH3OH dehydrogenation, elevated temperatures and CH3OH pressures may be used to functionalize this surface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122743"},"PeriodicalIF":2.1,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738716","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 benzene on pristine, and doped Cu stepped surfaces: A DFT study

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

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 l-cysteine molecules on an Au(111) surface using a lattice model approach. The research focuses on the adsorption behavior of l-cysteine in its deprotonated acidic form [NH3+CH(CH2S-)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 l-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

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 Ce1-xZrxO2-δ (x = 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 4f0 orbitals of ceria from neighboring Zr cations in the lattice structure. This leads to a partial reduction of ceria from Ce4+ to Ce3+, 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 CeO2 and ZrO2, with Ce0.38Zr0.62O2-δ 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

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

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 ab initio 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 d-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

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<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>/SiO2 interface, corresponding to the case of a “dense” SiO2 surface, a surface with defects, roughness and an interface with S<img>O chemical bonds. Calculations show that for the vdW type of MoS<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>/SiO2 interaction, the substrate weakly affects Raman scattering in MoS<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math>, except some extreme configurations of the SiO2 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 <math><msubsup><mrow><mi>E</mi></mrow><mrow><mn>2</mn><mi>g</mi></mrow><mrow><mn>1</mn></mrow></msubsup></math> and <math><msub><mrow><mi>A</mi></mrow><mrow><mn>1</mn><mi>g</mi></mrow></msub></math> Raman peaks in the MoS<math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math> 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

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

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 Con nanocluster functionalized WS2 nanosheets for their subsequent application in trapping C4F7N decomposition gas molecules. Thermodynamic date confirmed the geometrical stability of the Con cluster functionalized WS2 nanosheets. The strong interaction between the Co clusters and surface S atoms of WS2 nanosheet was addressed using the electron density difference and density of states analyses. The suggested C4F7N decomposition gases including C2N2, C3F7, CF3CN and COF2 exhibited strong chemical reaction on the substrate, except for CF4 molecule, for which the weak physical adsorption occurred on the surface of Co functionalized WS2. The results exhibited that most of the C4F7N decomposition gases adsorption changed the electronic properties of Co functionalized WS2 notably, especially in the case of gases establishing strong covalent bonds to the Co atom. Consequently, Con nanocluster functionalized WS2 represented semiconductor and may be outstanding candidates for sensing C4F7N 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