Surface Science最新文献

Interfacial effect on the formation and properties of stable glasses 界面效应对稳定玻璃形成和性能的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-07-21 DOI: 10.1016/j.susc.2025.122813

Weiduo Wang

引用次数: 0

Adsorption and sensing SF6 decomposed gases; SO2, SO2F2, SOF2, H2S, and HF on Fe and Co decorated monolayer BC6N. First-principles study SF6分解气体的吸附与传感；Fe和Co修饰单层BC6N上的SO2、SO2F2、SOF2、H2S和HF。采用基于研究

IF 1.8 4区化学

Surface Science Pub Date : 2025-07-16 DOI: 10.1016/j.susc.2025.122812

Ali Raza Chachar , Basheer Ahmed Kalwar , Muhammad Rafique , Amir Mahmood Soomro , Zaheer Ahmed , Ahsanullah Memon

{"title":"Adsorption and sensing SF6 decomposed gases; SO2, SO2F2, SOF2, H2S, and HF on Fe and Co decorated monolayer BC6N. First-principles study","authors":"Ali Raza Chachar , Basheer Ahmed Kalwar , Muhammad Rafique , Amir Mahmood Soomro , Zaheer Ahmed , Ahsanullah Memon","doi":"10.1016/j.susc.2025.122812","DOIUrl":"10.1016/j.susc.2025.122812","url":null,"abstract":"<div><div>Partial discharges in SF<sub>6</sub> circuit breakers decompose SF<sub>6</sub> into low-fluorine gases, which react with trace moisture to form corrosive acids, degrading contacts and impairing arc quenching capacity, necessitating a 24/7 monitoring system for early detection and prevention. In this work, carbon boronitride (BC<sub>6</sub>N) monolayer is investigated for potential application of SF<sub>6</sub> decomposed gases SO<sub>2</sub>, SO<sub>2</sub>F<sub>2</sub>, SOF<sub>2</sub>, H<sub>2</sub>S, and HF through DFT calculations. Adsorption performance through adsorption energy, charge density difference, density of states, while sensitivity through band structures, work function and transport transmission and recovery through recovery time calculations are evaluated. Results show that pristine BC<sub>6</sub>N is weakly absorbing the gas molecules, however, BC<sub>6</sub>N decorated with Fe and Co atoms chemisorbs the gas molecules with enhanced adsorption energy -1.01 to -1.61 eV and -0.95 to -1.58 eV respectively. Diffusion energy barrier calculation confirms that Fe and Co atoms don’t make clusters. Sensitivity of Fe/BC<sub>6</sub>N and Co/BC<sub>6</sub>N to gas molecules respectively follows: (67.5 % and 72.9 %) for SO<sub>2</sub>F<sub>2</sub>> (70.8 % and 65 %) for SOF<sub>2</sub>> (68.7 % and 62.5 %) for SO<sub>2</sub>> (64.5 % and 57.5 %) for H<sub>2</sub>S> (58.3 % and 50 %) for HF. Recovery time calculations results show that strongest adsorbed SO<sub>2</sub>F<sub>2</sub> molecule takes 117.5 h to be desorbed at 498 K temperature, which is considerably shortened to 1.69 nanoseconds upon UV exposure. Our proposed substrates can actively adsorb, sense and instantaneously desorb the target gas molecules, proving that Fe/BC<sub>6</sub>N and Co/BC<sub>6</sub>N can potentially be highly sensitive and reusable gas sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122812"},"PeriodicalIF":1.8,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144758150","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

Initial stage of silver overlayer formation on the Ni(110) surface Ni（110）表面银层形成的初始阶段

IF 2.1 4区化学

Surface Science Pub Date : 2025-07-10 DOI: 10.1016/j.susc.2025.122807

A. Mizuhara , T. Fukuda , K. Umezawa

{"title":"Initial stage of silver overlayer formation on the Ni(110) surface","authors":"A. Mizuhara , T. Fukuda , K. Umezawa","doi":"10.1016/j.susc.2025.122807","DOIUrl":"10.1016/j.susc.2025.122807","url":null,"abstract":"<div><div>Silver-induced surface atomic structures on a Ni(110) surface up to 1 ML between room temperature and 673 K were studied using ultrahigh vacuum scanning tunneling microscopy and low-energy electron diffraction. A 0.72 ML-Ag-deposited surface at room temperature showed monolayer-high aggregated Ag stripes separated by periodic trenches and shallow troughs. Ag stripes consisted of six aggregated Ag atoms in the <span><math><mrow><mo>[</mo><mn>1</mn><mover><mrow><mn>1</mn></mrow><mrow><mo>̄</mo></mrow></mover><mn>0</mn><mo>]</mo></mrow></math></span> direction to form a one-dimensional (1-D) cluster and it extended in the <span><math><mrow><mo>[</mo><mn>001</mn><mo>]</mo></mrow></math></span> direction with 3 × 9 and <span><math><mfenced><mrow><mtable><mtr><mtd><mn>3</mn></mtd><mtd><mn>0</mn></mtd></mtr><mtr><mtd><mo>±</mo><mn>1</mn></mtd><mtd><mn>9</mn></mtd></mtr></mtable></mrow></mfenced></math></span> surface superstructures. Some Ag stripes were bridged by fuzzy regions where 1-D fluctuating Ag atoms were adsorbed on the substrate Ni(110) row. Above 473 K, the 1-D Ag cluster consisting of seven atoms formed Ag stripes with <span><math><mrow><mn>12</mn><mo>×</mo></mrow></math></span> periodicity of the surface unit cell in the <span><math><mrow><mo>[</mo><mn>1</mn><mover><mrow><mn>1</mn></mrow><mrow><mo>̄</mo></mrow></mover><mn>0</mn><mo>]</mo></mrow></math></span> direction, and the Ni(110) substrate surface was exposed between the Ag stripes. The stability of the Ag stripes was confirmed by conducting first principles calculations and through simulated STM images.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122807"},"PeriodicalIF":2.1,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144653597","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 on the adsorption behavior of ZnO and Mn-doped ZnO with CO and NH3 gases ZnO和mn掺杂ZnO在CO和NH3气体中吸附行为的第一性原理研究

IF 2.1 4区化学

Surface Science Pub Date : 2025-07-04 DOI: 10.1016/j.susc.2025.122810

Om Shree Rijal, Hari Krishna Neupane, Pitamber Shrestha, Shriram Sharma, Leela Pradhan Joshi, Rajendra Parajuli

{"title":"First-principles study on the adsorption behavior of ZnO and Mn-doped ZnO with CO and NH3 gases","authors":"Om Shree Rijal, Hari Krishna Neupane, Pitamber Shrestha, Shriram Sharma, Leela Pradhan Joshi, Rajendra Parajuli","doi":"10.1016/j.susc.2025.122810","DOIUrl":"10.1016/j.susc.2025.122810","url":null,"abstract":"<div><div>The present work investigates the structural, electronic, and magnetic properties of a (3 × 3 × 1) supercell monolayer of Mn doped ZnO (Mn-ZnO), CO adsorbed on ZnO (CO-ZnO), NH<sub>3</sub> adsorbed on ZnO (NH<sub>3</sub>-ZnO), and CO & NH<sub>3</sub> adsorbed on Mn-ZnO (CO-Mn-ZnO, & NH<sub>3</sub>−Mn-ZnO) structures. Density functional theory (DFT) method with a projected augmented basis set has been used for this study, by employing two different exchange-correlation functionals: GGA-PBE and GGA-PBE+<em>U</em> through the Vienna-Ab-intio Simulation Package (VASP) software. We analyzed the lattice parameters, which reveal that doping Mn into ZnO, and adsorbing NH<sub>3</sub> and CO molecules on both ZnO and Mn-ZnO result in changes to the lattice parameters. Thus, the adsorbed molecules alter the lattice parameters, suggesting that both ZnO and Mn-ZnO have the ability to detect poisonous gases. Moreover, we also studied the band gap energy of considered materials using two functionals, PBE and PBE+<em>U</em>. The obtained band gap energies are closer to the experimental values when applying the PBE+<em>U</em> functional. Lastly, pristine ZnO, as well as CO, and NH<sub>3</sub> adsorbed ZnO (CO-ZnO, & NH<sub>3</sub>-ZnO), are found to be non-magnetic, whereas Mn-ZnO, along with CO, and NH<sub>3</sub> adsorbed Mn-ZnO (CO-Mn-ZnO, & NH<sub>3</sub>−Mn-ZnO) are found to be magnetic. Based on electronic and magnetic properties, considered materials are suited for sensing devices.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122810"},"PeriodicalIF":2.1,"publicationDate":"2025-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144633585","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

Effect of applied biaxial strain in O-doped system on the optoelectronic properties of monolayer GeS o掺杂体系中外加双轴应变对单层GeS光电性能的影响

IF 2.1 4区化学

Surface Science Pub Date : 2025-07-01 DOI: 10.1016/j.susc.2025.122809

Hangqing Wu, Lu Yang, Liqun Wu, Xinning Li, Ruiyuan Li

{"title":"Effect of applied biaxial strain in O-doped system on the optoelectronic properties of monolayer GeS","authors":"Hangqing Wu, Lu Yang, Liqun Wu, Xinning Li, Ruiyuan Li","doi":"10.1016/j.susc.2025.122809","DOIUrl":"10.1016/j.susc.2025.122809","url":null,"abstract":"<div><div>In this study, we apply first-principle calculations to systematically investigate the synergistic regulation of physical properties of monolayer GeS materials by oxygen doping and biaxial strain. Theoretical calculations show that oxygen doping improves the charge uniformity of the system, and the strain enhancement reduces the degree of orbital hybridization and enhances the electron delocalization; doping broadens the bandgap of the material, which reaches a maximum at 2 % tensile strain, shrinks with increasing strain, and decreases monotonically under compressive strain. Differential charge density analysis shows that the tensile strain weakens the electronic reconfiguration of Ge-O bonds, reduces the bonding strength, and weakens the jump dipole moment; the compressive strain enhances the electron accumulation and orbital coupling, and improves the responsiveness of the material to low-energy light. The absorption spectra show that the biaxial strain decreases and blueshifts the absorption peaks, reflecting the broadening of the bandgap, while the compressive strain strengthens and redshifts the absorption peaks; in the reflectance spectra, the tensile strain diminishes the reflection peaks, while the compressive strain strengthens the reflection intensity. The study provides a theoretical basis for the energy band engineering of two-dimensional GeS materials as well as the application of flexible optoelectronic devices and tunable spectral sensors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122809"},"PeriodicalIF":2.1,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549903","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 ethyl ether on graphene/silicon – Theory and experiment 乙醚在石墨烯/硅上的吸附——理论与实验

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-28 DOI: 10.1016/j.susc.2025.122808

T. Stach , Md Arif Uddin , Uwe Burghaus , Trung T. Pham , Robert Sporken , Abdolvahab Seif , Alberto Ambrosetti , Pier Luigi Silvestrelli

引用次数: 0

Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations 基于分子力学计算的各种螺吡喃分子开关的二聚体吸附和鉴定

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-28 DOI: 10.1016/j.susc.2025.122803

Andreas Riemann, Lauren Rankin, Dylan Henry

{"title":"Dimer adsorption and identification for various spiropyran-based molecular switches using Molecular Mechanics calculations","authors":"Andreas Riemann, Lauren Rankin, Dylan Henry","doi":"10.1016/j.susc.2025.122803","DOIUrl":"10.1016/j.susc.2025.122803","url":null,"abstract":"<div><div>In this study we have systematically investigated the adsorption geometries and energies of various merocyanine/spiropyran molecules on NaCl. The molecules are closed-ring spiropyran molecules with various side groups which can be transferred into open-ring merocyanine molecules. These isomers act as molecular switches which can be triggered by different external stimuli. The underlying substrate for this study is a two-layer film of the ionic insulator sodium chloride (NaCl). Adsorption of the spiropyran molecules is mostly driven by a competition between the sets of aromatic rings being able to find configurations close to the surface which leads overall to more preferable adsorption energies. On the other hand, since the merocyanine isomer as T-conformers have a generally flat geometry, they will be able to orient themselves nearly parallel to the substrate. This leads to higher binding energies for T-conformer compared to C-conformers, which due to steric effects cannot adsorb in a flat configuration. The beginning of film growth for these molecules starts with dimer formation which can be in parallel or anti-parallel geometries. In general, the anti-parallel configurations lead to higher binding energies when oppositely charged moieties of the molecules can interact through Coulomb forces. Comparing the calculated dimer configurations to experimentally observed dimers allows us to identify the particular conformers for each merocyanine molecule which might be energetically more favorable upon adsorption on the substrate. For two molecules with similar side groups, namely benzo and naphtho merocyanine, the so-called CTT and TTC conformers form dimers with highest binding energies, whereas for nitro and methoxy merocyanine, which have a common nitro side group, the dimers with highest binding energies consist of CTC and TTT conformers.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122803"},"PeriodicalIF":2.1,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144521545","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

Exploring the evolution of magnesium oxidation mechanisms by density functional theory 用密度泛函理论探讨镁氧化机理的演化

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-27 DOI: 10.1016/j.susc.2025.122806

Zhe Xing , Dmytro Orlov , Elsebeth Schröder

{"title":"Exploring the evolution of magnesium oxidation mechanisms by density functional theory","authors":"Zhe Xing , Dmytro Orlov , Elsebeth Schröder","doi":"10.1016/j.susc.2025.122806","DOIUrl":"10.1016/j.susc.2025.122806","url":null,"abstract":"<div><div>Magnesium (Mg) is an abundant metal which has been used in aviation, medicine, hydrogen energy storage, etc. However, Mg can be rather reactive, and therefore an improved understanding of corrosion and oxidation mechanisms can enhance the efficiency of these processes to control and widen applications. The study presented here investigates the mechanisms of oxidation from the initial to full monolayer stages, on two low-index Mg surfaces, Mg(0001) and Mg<span><math><mrow><mo>(</mo><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>0</mn><mo>)</mo></mrow></math></span>. By analysing the valence electron changes during the oxidation process, we reveal a connection between oxidation and electron properties, suggesting that oxygen (O) atoms preferentially adsorb in the regions of charge accumulation on the surfaces. After the adsorption of a first O atom, the charge distribution on the surface changes, and following O atoms are attracted to neighbouring charge-rich regions. In addition, the oxidized Mg-O units form geometric structures initially different from the rocksalt structure commonly reported for a fully oxidized surface. In Mg(0001), the Mg-O unit structure transitions from a wurtzite type to hexagonal, while on Mg<span><math><mrow><mo>(</mo><mn>10</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>0</mn><mo>)</mo></mrow></math></span> a more perfect Mg-O unit of wurtzite structure forms.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122806"},"PeriodicalIF":2.1,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144556825","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

Analyzing the capture of volatile polonium-210 in lead-bismuth eutectic coolant environments on metallic Pb, Pt, Au, and Cu (1 1 1) adsorption surfaces based on density functional theory 基于密度泛函理论分析铅铋共晶冷却剂环境中挥发性钋-210在金属Pb、Pt、Au和Cu（11 11）吸附表面的捕获

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-24 DOI: 10.1016/j.susc.2025.122805

Yu Yang , Wei Zuo , Mingzhang Lin

{"title":"Analyzing the capture of volatile polonium-210 in lead-bismuth eutectic coolant environments on metallic Pb, Pt, Au, and Cu (1 1 1) adsorption surfaces based on density functional theory","authors":"Yu Yang , Wei Zuo , Mingzhang Lin","doi":"10.1016/j.susc.2025.122805","DOIUrl":"10.1016/j.susc.2025.122805","url":null,"abstract":"<div><div>This study uses density functional theory (DFT) to investigate the adsorption of volatile polonium species (Po, Po<sub>2</sub>, PbPo, H<sub>2</sub>Po, and PoOH) on Pd, Pt, Au, and Cu (1 1 1) surfaces, critical for capturing radioactive polonium in lead-bismuth eutectic (LBE) nuclear coolants. Geometric optimizations and adsorption energy calculations show Pd and Pt (1 1 1) surfaces exhibit superior adsorption for most species: monatomic Po adsorbs strongest on Pd (−3.95 eV) via covalent/orbital hybridization; Po<sub>2</sub> and PbPo form stable dissociative/cooperative bonds on Pd/Pt; H<sub>2</sub>Po shows weak physisorption on Au/Cu due to limited orbital overlap; PoOH favors Pt through hydrogen bonding and O-M interactions. Electron density changes (Δρ(r)) and partial density of states (PDOS) confirm strong chemisorption with electron accumulation and orbital hybridization, aligning with frontier orbital theory predictions. Adsorption trends follows the order of Pd/Pt > Cu > Au and the adsorption reactivity of Po species on the Pd(1 1 1) surfaces occur most spontaneously within LBE coolant operation temperature highlight Pd as promising for filter materials, providing a theoretical basis for mitigating polonium volatility in advanced nuclear systems.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122805"},"PeriodicalIF":2.1,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144521544","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

Precious metal (Ag, Au, Pt, Pd) doped monolayer SnSe2 adsorption of gas molecules CO 贵金属（Ag, Au, Pt, Pd）掺杂单层SnSe2吸附气体分子CO

IF 2.1 4区化学

Surface Science Pub Date : 2025-06-24 DOI: 10.1016/j.susc.2025.122802

Tong Yuan , Guili Liu , Guoying Zhang

{"title":"Precious metal (Ag, Au, Pt, Pd) doped monolayer SnSe2 adsorption of gas molecules CO","authors":"Tong Yuan , Guili Liu , Guoying Zhang","doi":"10.1016/j.susc.2025.122802","DOIUrl":"10.1016/j.susc.2025.122802","url":null,"abstract":"<div><div>The effect of atomic doping of noble metals (Ag, Au, Pt, Pd) with high activity and stability on the adsorption of CO gas molecules by monolayers of SnSe<sub>2</sub> is investigated by using the first principles, which is used to effectively improve the sensitivity of monolayers of SnSe<sub>2</sub> to harmful gases. The most stable adsorption configuration of CO on the surface of the structure was found to be adsorbed with C atoms close to the crystal surface, slightly tilted, and perpendicular to the top of the hexagonal vacancies. With the embedding of noble metal atoms, the adsorption height and adsorption energy of CO on the system's surface decreased, the binding of CO on the system's surface increased, and the adsorption performance of the SnSe<sub>2</sub> system was improved. The phonon dispersion analysis shows that all systems can be formed stably. The introduction of Au and Ag atoms makes the whole adsorption system metallic. The d-orbital electrons of dopant atoms enhance hybridization between Sn-4p and Se-4s orbitals, strengthening electronic interactions. Mulliken populations analysis shows that the number of charges for CO molecules to undergo transfer increases when the surface of the doped system absorbs CO molecules, and the surface activity of the system is enhanced.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"761 ","pages":"Article 122802"},"PeriodicalIF":2.1,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144521543","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