Surface Science最新文献

{"title":"First-Principles study on the effect of 3d transition metal atom doping on Cl adsorption on α-Fe(100) surface","authors":"Jianhang Yu ,&nbsp;Wen Shi ,&nbsp;Hao Wang ,&nbsp;Yang Wang","doi":"10.1016/j.susc.2025.122748","DOIUrl":"10.1016/j.susc.2025.122748","url":null,"abstract":"<div><div>The effect of 3d transition metal atom doping on the chloride corrosion resistance of iron-based alloys is different. Under the aqueous solution environment simulated by the VASPsol method, the First-Principles method based on density functional theory was adopted to study the influences of 3d transition metal atoms (Sc, Ti, V, Cr, Mn, Co, Ni, Cu, Zn) doping on the work function, Cl adsorption energy and electronic structure of the α-Fe(100) surface. The results show that the doping of Sc, Ti, V, Cr, Mn, Co, Ni and Cu atoms can change the work function of the surface to varying degrees, while Zn doping has little effect on it. In the chlorine-containing water environment, the most stable adsorption site of Cl on the α-Fe(100) surface is affected by the atomic number arrangement of the doping atoms. Doping atoms with larger/smaller atomic numbers than Fe atoms reduce/increase the adsorption strength of Cl on the α-Fe(100) surface. The influence of doping atoms on the surface Cl adsorption energy is achieved by changing the bonding strength between Cl and the doped surface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122748"},"PeriodicalIF":2.1,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759241","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}

{"title":"The sensing performance of bilayer β12- and χ3-borophenes for NO molecules: A DFT-NEGF study","authors":"Wei Yang ,&nbsp;Zhi Yang ,&nbsp;Li-Chun Xu ,&nbsp;Lin Xue ,&nbsp;Ruiping Liu ,&nbsp;Xuguang Liu","doi":"10.1016/j.susc.2025.122746","DOIUrl":"10.1016/j.susc.2025.122746","url":null,"abstract":"<div><div>Since bilayer (BL) β₁₂- and χ₃-borophenes have different interlayer interactions and are more stable than the monolayer (ML) counterparts, in the present study we theoretically investigated the adsorption behaviors of NO molecules on the two BL structures, and the corresponding transport properties and sensing performance. Compared with ML β₁₂- or χ₃-borophene, for the monomolecular adsorption, NO molecule on BL β₁₂- or χ₃-borophene adopts different adsorption configuration and releases more heat energy. For the multimolecular adsorption, we found that these NO molecules tend to form molecular dimer (NO)₂ or molecular trimer (NO)₃ to enhance the stabilities of the adsorption configurations, while molecular tetramer (NO)₄ was found to be unstable. Furthermore, the obtained results indicate that the transport properties of BL β₁₂- or χ₃-borophene are sensitive to the adsorption of NO molecules. Although BL β₁₂- and χ₃-borophenes have different interlayer interactions, they have similar sensing performance and can be used to detect NO molecules. We hope that the present study could provide more insights into different BL borophenes and the sensing performance.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122746"},"PeriodicalIF":2.1,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759243","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}

{"title":"Electrical activity of aluminum, boron, and n-type impurities defect-complexes in germanium: Implications for enhanced Ge-based devices","authors":"Emmanuel Igumbor ,&nbsp;Edwin Mapasha ,&nbsp;Abdulrafiu Tunde Raji ,&nbsp;Ezekiel Omotoso","doi":"10.1016/j.susc.2025.122742","DOIUrl":"10.1016/j.susc.2025.122742","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Studies on point defects in germanium (Ge) are increasing, primarily because these defects have the potential to modify the electronic and optical properties of Ge, thereby enhancing device applications. While significant progress has been made in defect studies, a comprehensive understanding of defect complexes resulting from interactions between &lt;span&gt;&lt;math&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type (Al or B) and &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type atoms (D&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;X&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and D&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;X&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;; where D = Al, B, and X = N, P, As, Sb) is still lacking. Therefore density functional theory calculations of electrically active defect levels in Ge that are caused by interactions between &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type impurity atoms and Al or B, are presented. For defect-complexes formed by Al and &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type atoms, Al and P exhibit the highest formation stability under equilibrium conditions. Conversely, B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;P&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; represents the most energetically favorable defect-complex. With the exception of B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;N&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, the energetic stability of all defect-complexes suggests that Al and B interstitials form strong bonds with &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type substitutional atoms. Electrical behavior analyses of these defects reveal that defect-complexes formed by Al and &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type atoms induce deep defect levels. Specifically, Al&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;N&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; acts as an acceptor, while Al&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;As&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; behaves as a donor. The defects B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;Sb&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;P&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, and B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;As&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; donate electrons to the conduction band at energy levels within the range of 3 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122742"},"PeriodicalIF":2.1,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759242","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}

{"title":"First-principles study: Effect of biaxial strain on the optoelectronic properties of O-doped monolayer GaSe","authors":"Wei Zhao,&nbsp;Lu Yang,&nbsp;Jinlin Bao,&nbsp;Huaidong Liu,&nbsp;Shihang Sun,&nbsp;Yanshen Zhao,&nbsp;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}

{"title":"Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy","authors":"Denis V. Potapenko ,&nbsp;Zhu Chen ,&nbsp;Shenzhen Xu ,&nbsp;Xiaofang Yang ,&nbsp;Iradwikanari Waluyo ,&nbsp;Ari Gilman ,&nbsp;Emily A. Carter ,&nbsp;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 CH_x* 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}

{"title":"Adsorption of benzene on pristine, and doped Cu stepped surfaces: A DFT study","authors":"Salma Moussadeq ,&nbsp;Meysoun Jabrane ,&nbsp;Achraf Benbella ,&nbsp;Abdelkader Kara ,&nbsp;M‘hammed Mazroui","doi":"10.1016/j.susc.2025.122741","DOIUrl":"10.1016/j.susc.2025.122741","url":null,"abstract":"<div><div>It is widely recognized that the pristine surfaces of coinage metals like Cu exhibit weak interactions with benzene molecules, primarily through physisorption. Our investigation, using density functional theory (DFT) with van der Waals (vdWs) interactions through optB88b-vdW functional, aims to compare and analyze benzene adsorption on pristine and doped Cu stepped surfaces. We seek to understand the influence of pristine and doped steps on the adsorption characteristics. Our results reveal an increase in adsorption energy on all surfaces, particularly on Pt-doped Cu stepped surfaces, as compared to flat surfaces. This stronger interaction suggests the potential for chemical bond formation on the doped and the clean stepped Cu surfaces. Examination of adsorption height and electronic structure on Cu(211), Cu₃Pt(111), and Cu₃Pt(211) systems further supports this conclusion. The enhanced reactivity of these surfaces can be attributed to alloying with highly reactive metals like Pt and the reduction in surface coordination.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122741"},"PeriodicalIF":2.1,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704806","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}

{"title":"Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach","authors":"Mary Tabut ,&nbsp;Pavel V. Stishenko ,&nbsp;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 [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 <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}

{"title":"Electronic and reactivity changes in epitaxially grown Ce1-xZrxO2-δ (111) thin films","authors":"Ashutosh Mishra ,&nbsp;Allison M. Robinson ,&nbsp;Craig L. Perkins ,&nbsp;Eric M. Karp ,&nbsp;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_1-xZr_xO_2-δ (<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 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 Ce_0.38Zr_0.62O_2-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}

{"title":"ReaxFF MD simulation on the deterioration of Fe2O3 passivation film in the hydrochloric acid coupled with mechanical processing","authors":"Yang Chen,&nbsp;Bin Gu,&nbsp;Bing Wang","doi":"10.1016/j.susc.2025.122738","DOIUrl":"10.1016/j.susc.2025.122738","url":null,"abstract":"<div><div>Mechanical processing implemented by nano-indentation/nano-scratch is applied to Fe₂O₃ passivation film, giving rise to microstructure change, surface defects and residual stress. Then passivation film corrosion in hydrochloric acid solution is investigated by ReaxFF molecular dynamics. Results show that the corrosion are promoted by mechanical treatments for the reduction of the atomic bond strength, the increasing number of uncoordinated atoms and the residual stress after mechanical processing. Moreover, residual stress release and deformation recovery are evidenced by the loss of high stress and strain atoms during the corrosion and can make contribution to the slowdown of corrosion rate.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122738"},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685726","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}

{"title":"Single atom alloys 2.0: Exploiting undercoordination for stronger dissociative CH4 chemisorption","authors":"Debtanu Maiti ,&nbsp;Michael P. Harold ,&nbsp;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}