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How the anisotropy of surface oxide formation influences the transient activi...

B2FIND2026-04-30 收录

表面催化反应

氧化物各向异性

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https://b2find.eudat.eu/dataset/4f2f97dd-880f-5416-bb5b-e9c20f38f0f2 数据链接链接失效反馈

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Metadata for the open access publication "How the anisotropy of surface oxide formation influences the transient activity of a surface reaction"...

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簇展开方法

Cluster expansions (CEs) provide an exact framework for representing the configurational energy of interacting adsorbates at a surface. Coupled with Monte Carlo methods, they can be used to predict bo

NIAID Data Ecosystem60

Data for: "Direct and solvent-free amide bond formation catalyzed by anatase-TiO 2 (101) surface: insight from modeling"

表面催化反应

酰胺键形成机理

Metadynamics trajectory describing the reaction path for the direct and solvent-free amide bond formation process between gas-phase methylamine and TiO2-adsorbed formic acid. The trajectory is in the

DataCite Commons2024-11-13 更新60

Structure dependence of molecular reactions on surfaces

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The research presented in this thesis makes use of small molecules (as H2 , D2 and O2 ) on well-defined single crystal surfaces (flat Pt(111), flat Cu(211) and curved Pt(111)) to elucidate the role of

Figshare2018-09-25 更新10

Catalytic Water Dissociation by Greigite Fe3S4 Surfaces: DFT Study

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氢能材料计算设计

Density functional theory calculations were employed to investigate the {001}, {011} and {111} surfaces of this iron thio-spinel material, as well as the production of hydrogen ad-atoms from the disso

DataCite Commons2024-12-05 更新60

Supporting data and source files for TDEI-3322385

SF6分解机制

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In order to study the role and mechanism of the Cu surface during the generation of SF6 decomposition products inside GIS, we established the interfacial reaction model of low-fluorine sulfides with o

DataCite Commons2023-10-06 更新30

How the anisotropy of surface oxide formation influences the transient activi...

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