Surface Science最新文献_第3页

First principles study on photocatalytic water decomposition of ZnO/WS2 heterojunctions ZnO/WS2 异质结光催化水分解的第一原理研究

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-17 DOI: 10.1016/j.susc.2024.122616

{"title":"First principles study on photocatalytic water decomposition of ZnO/WS2 heterojunctions","authors":"","doi":"10.1016/j.susc.2024.122616","DOIUrl":"10.1016/j.susc.2024.122616","url":null,"abstract":"<div>The generation of clean energy hydrogen through solar-driven water decomposition is an effective solution to the current global energy shortage and environmental pollution. In this paper, ZnO/WS2 heterojunction is constructed based on first-principles. The effect of uniaxial strain and vacancy defects (VZn, VO, VS, V2S) on electronic and optical properties of ZnO/WS2 heterojunction are calculated. The results indicate that the bandgap of the heterojunction is decreased and the visible absorption range is expanding. Additionally, the built-in electric field of the heterojunction is determined to be oriented from ZnO to WS2, which enhances the efficiency of carrier separation. Band-edge position analysis indicates that ZnO/WS2 heterojunctions exhibit good redox water properties under an applied compressive strain of −2 %. Finally, the visible light absorption range of the heterostructures is also expanded by introducing VS and V2S vacancy defects. However, it exhibits a superior ability to oxidize and reduce water only under VZn defects. The corresponding photocatalytic mechanism of ZnO/WS2 heterojunctions is discussed.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142271534","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}

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Mechanistic insight into the synergistic effect of O2 and SO2 for improving removal of arsenic over Mn-modified Fe2O3-based sorbent 从机理上深入了解氧气和二氧化硫在锰改性的 Fe2O3 基吸附剂上提高砷去除率的协同效应

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-16 DOI: 10.1016/j.susc.2024.122614

{"title":"Mechanistic insight into the synergistic effect of O2 and SO2 for improving removal of arsenic over Mn-modified Fe2O3-based sorbent","authors":"","doi":"10.1016/j.susc.2024.122614","DOIUrl":"10.1016/j.susc.2024.122614","url":null,"abstract":"<div>Iron-based materials are promising sorbents for controlling arsenic emissions. However, the effects of SO2, especially the synergistic mechanism of As2O3 adsorption under the combined effects of O2 and SO2, remain inadequately explored. This study investigated for the first time the impact of the newly formed surface resulting from the adsorption and dissociation of O2 and SO2 on the adsorption of As2O3. The results showed that Mn3f and Fe3f sites were the active sites for the adsorption of O2 and SO2, which competed with As2O3 and hindered its adsorption. Conversely, dissociation created more reactive sites, which promoted the process. Selectivity analysis revealed that As2O3 preferentially adsorbed on the dissociated surface, highlighting the dominance of the promotion effect. Finally, starting from the adsorption sequence of O2 and SO2, the impact of arsenic adsorption and oxidation was examined on sorbents created through the sequential adsorption of O2 and SO2. Regardless of the adsorption sequence, active O atoms with catalytic effects were exposed, supporting the enhanced removal of arsenic under the synergistic effect of O2 and SO2. Building upon this analysis, a theoretical framework for efficiently removing As2O3 from O2 and SO2 flue gases using Mn-modified Fe2O3-based materials was developed.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142271327","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

Adsorbate-induced adatom formation on Au-Cu bimetallic alloys and its possible consequences for CO2 electroreduction 金铜双金属合金上吸附剂诱导的金刚石形成及其对二氧化碳电还原的可能影响

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-15 DOI: 10.1016/j.susc.2024.122613

{"title":"Adsorbate-induced adatom formation on Au-Cu bimetallic alloys and its possible consequences for CO2 electroreduction","authors":"","doi":"10.1016/j.susc.2024.122613","DOIUrl":"10.1016/j.susc.2024.122613","url":null,"abstract":"<div><div>The adsorbate-induced formation of sub-nanometer clusters on transition-metal single crystals observed in previous high-pressure microscopic studies hinted at the in-situ formation of unique active sites even on large nanoparticle catalysts. We propose that the adatom formation energy can be used as an energetic descriptor for the initial step toward the adsorbate-induced metal-cluster formation process. This descriptor can be efficiently computed using density functional theory (DFT) calculations and applied for screening and identification of metal catalysts where this phenomenon may play an important role in generating active sites in-situ. As a proof of concept, here, we construct an adatom formation energy database for three AuxCuy alloys (x:y = 3:1, 1:1, or 1:3) and eighteen adsorbates (H, C, N, O, F, S, Cl, Br, I, CHx, NHx (x = 1 – 3), CO, NO, and OH) commonly involved in catalytic reactions. The energetics of adatom formation were examined in all cases where the (111) terrace, (211) step-edge, and (874) kink were the sources of the adatom. We demonstrate that the presence of an adsorbate could alter not only the energetics for adatom formation but also the elemental nature of the preferred adatom being formed. Using our database, we identified promising systems which favor adsorbate-induced adatom formation under near-ambient conditions. Specifically, CO-induced adatom formation on all three Au-Cu alloy surfaces could occur under CO2 electroreduction (CO2RR) conditions. This phenomenon offers a qualitative explanation for the experimentally observed CO2RR activity on Au-Cu alloy catalysts. Our methodology offers an easily expandable and efficient approach for large-scale catalyst screening with regards to adatom/cluster formation under reaction conditions and provides insight into the possible nature of active sites on alloy catalysts from a novel perspective.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142328029","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

Elemental Distribution and Melting Characteristics of FeNi nanoparticles on W(110) surfaces W(110) 表面铁镍纳米粒子的元素分布和熔融特性

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-14 DOI: 10.1016/j.susc.2024.122606

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Growth of an Fe buckled honeycomb lattice on Be(0001) 在 Be(0001) 上生长铁扣蜂窝晶格

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-13 DOI: 10.1016/j.susc.2024.122609

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Growth and Ag-encapsulation of Pt islands on Ag(111) at room temperature 室温下铂岛在 Ag(111) 上的生长和 Ag 封装

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-12 DOI: 10.1016/j.susc.2024.122608

引用次数: 0

Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water 方解石的重构（10.4）表现为尖端辅助水的扩散

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-06 DOI: 10.1016/j.susc.2024.122598

{"title":"Reconstruction of calcite (10.4) manifests itself in the tip-assisted diffusion of water","authors":"","doi":"10.1016/j.susc.2024.122598","DOIUrl":"10.1016/j.susc.2024.122598","url":null,"abstract":"<div>Calcite (calcium carbonate) is the most abundant carbonate in the Earth's crust. Due to its omnipresence it plays a prominent role in fields such as geochemistry, biomineralization and industrial processes. Moreover, the interaction of water with the most stable cleavage plane, calcite (10.4), has been studied intensively, elucidating atomic-scale details of water binding and structure formation on this surface. Interestingly, calcite (10.4) reconstructs under ultrahigh vacuum conditions, exhibiting a (2 × 1) surface unit cell. Although first indications of this reconstruction have been presented more than 20 years ago, a clear confirmation of the existence has been provided only very recently. Here, we study the tip-assisted diffusion of water molecules on calcite (10.4) under ultrahigh vacuum conditions. By recording images series using dynamic atomic force microscopy we follow the movement of water molecules on the surface kept at 140 K. Analyzing the change in consecutive images allows for elucidating details of the molecular movement on the surface. Most notably, the analysis reveals that water molecules occupy one type of adsorption position exclusively, while the other type is not adopted. Our analysis thus demonstrates that the (2 × 1) reconstruction manifests itself in the movement of single water molecules on this surface.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0039602824001493/pdfft?md5=3556086ff04a23d149cbe25dcc58ffcb&pid=1-s2.0-S0039602824001493-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232030","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

An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries CO 覆盖的 Ru(0001) 表面上 O 原子扩散的 STM 研究--畴界的作用

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-05 DOI: 10.1016/j.susc.2024.122597

{"title":"An STM study on the diffusion of O atoms on a CO-covered Ru(0001) surface—The role of domain boundaries","authors":"","doi":"10.1016/j.susc.2024.122597","DOIUrl":"10.1016/j.susc.2024.122597","url":null,"abstract":"<div>We investigate tracer diffusion at the domain boundaries in an adsorption layer, an effect that corresponds to grain boundary diffusion in 3D polycrystalline solids. Experiments were performed on adsorbed O atoms on a Ru(0001) surface in a layer of CO molecules. The CO molecules form a <math><mrow><mrow><mo>(</mo><mrow><msqrt><mn>3</mn></msqrt><mspace></mspace><mi>x</mi><mspace></mspace><msqrt><mn>3</mn></msqrt></mrow><mo>)</mo></mrow><mi>R</mi><msup><mn>30</mn><mo>∘</mo></msup></mrow></math> structure which displays translational domains. High-speed scanning tunneling microscopy (STM) was used to image the motion of the O atoms. The data show that single O atoms preferentially move along the domain walls which in the STM movies appear as disordered, fluctuating stripes between the ordered domains. The diffusion coefficient of the O atoms is one order of magnitude higher than the diffusion coefficient in the ordered domains. By comparison with previous experiments on completely disordered CO layers, it is concluded that the diffusion is similarly promoted by the enhanced fluctuations in the disordered domain walls.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0039602824001481/pdfft?md5=56584dd5332ca4fc5c5a34180b11b3f8&pid=1-s2.0-S0039602824001481-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142167951","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

A comparative DFT study on NO2 adsorption and sensing activities of pristine, reduced and Pr3+-doped CeO2 (110) surface 原始、还原和掺杂 Pr3+ 的 CeO2 (110) 表面的二氧化氮吸附和传感活性的 DFT 比较研究

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-05 DOI: 10.1016/j.susc.2024.122596

{"title":"A comparative DFT study on NO2 adsorption and sensing activities of pristine, reduced and Pr3+-doped CeO2 (110) surface","authors":"","doi":"10.1016/j.susc.2024.122596","DOIUrl":"10.1016/j.susc.2024.122596","url":null,"abstract":"<div>Surface site activation enhances the sensing properties of the CeO2 (110) surface. Herein, the adsorption of nitrogen dioxide (NO2) on pristine and modified CeO2 (110) surfaces has been studied in detail using quantum chemical calculation. The introduction of the single praseodymium atom on the CeO2 surface reduces its band gap from 1.93 to 0.53 eV, which in turn enhances the adsorption energy from -0.58 (pristine) to -1.34 eV (doped) and also prolongs the desorption time, indicating stronger adsorption ability. The density of states (DOS) and projected density of states (PDOS) analyses reveal that Pr doping modifies the electronic properties of the CeO2 (110) surface which improves NO2 sensitivity. Further, it is also observed that 0.57 eV increase in the work function for NO₂ adsorption on Pr doped CeO2 surface, indicating stronger interaction compared to the pristine CeO2. In contrast, reduced CeO2 surfaces do not exhibit any significant change in sensing properties. Thus, it is understood that Pr-doped CeO2 (Pr/CeO2) surfaces exhibit better stability and sensitivity towards NO2 adsorption compared to pristine and reduced surfaces. Therefore, this study provides insight into the rational design of advanced gas sensing materials based on modified CeO2 (110) surfaces, contributing to the development of an efficient air quality monitoring system.</div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S003960282400147X/pdfft?md5=da5d6fe58d0c46afcf6053356f53d89c&pid=1-s2.0-S003960282400147X-main.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142163699","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

Long timescale molecular dynamics simulations of carboxylic acid-modified anatase TiO2(101)-water interfaces using ab-initio deep neural network potentials 利用非原位深度神经网络势能对羧酸改性锐钛矿 TiO2(101)- 水界面进行长时间尺度分子动力学模拟

IF 2.1 4区化学

Surface Science Pub Date : 2024-09-01 DOI: 10.1016/j.susc.2024.122595

引用次数: 0