Cd-DFT structure

Figshare2025-08-20 更新2026-04-28 收录

计算催化化学

单原子催化

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This is DFT data associated with the reaction mechanism of Cd-based single atom catalysts for the methanol steam reforming reaction.

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2025-08-20

Engineering Single-Atom Sites into Pore-Confined Nanospaces of Porphyrinic Metal–Organic Frameworks for the Highly Efficient Photocatalytic Hydrogen Evolution Reaction

单原子催化

光催化析氢

As a type of heterogeneous catalyst expected for the maximum atom efficiency, a series of single-atom catalysts (SACs) containing spatially isolated metal single atoms (M-SAs) have been successfully p

NIAID Data Ecosystem100

Computational Insights into the Mechanism of the Selective Catalytic Reduction of NOx: Fe- versus Cu-Exchanged Zeolite Catalysts

选择性催化还原

计算催化化学

We computationally investigate the mechanism of the reduction half-cycle of the selective catalytic reduction of nitrogen oxides with ammonia. We compare both Fe- and Cu-exchanged zeolite catalysts an

Figshare2019-05-01 更新80

DFT study of the oxidation reaction of various primary alcohols in presence of 4-BenzoyloxyTEMPO+ cation and NaCO3- anion

计算催化化学

DFT反应机理

Article title: Polymer of Intrinsic Microporosity Host-Guest Substrate Selectivity in Heterogeneous 4-Benzoyloxy-TEMPO Catalysed Alcohol Oxidations DOI: 10.1007/s12678-015-0284-8 Journal: Electrocatal

Figshare2015-10-06 更新50

Superoxo complexes on SACs for OER

单原子催化

电催化氧析出反应模拟

The present superoxo_complexes.tar.gz file contains the optimized structures of the end_on and side_on oxygen complexes on TM@4N-Gr at the PBE or PBE+U level of theory.

NIAID Data Ecosystem100

Computational Study of Methane C–H Activation by Earth-Abundant Metal Amide/Aminyl Complexes

计算催化化学

甲烷C–H键活化

Density functional theory, augmented by multiconfiguration SCF (MCSCF) simulations, was used to understand the factors that control methane C–H activation by Earth-abundant, 3d metal (Cr - Ni) [(κ3-CN

Figshare2017-10-06 更新60

Cd-DFT structure

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