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Updated: May 25, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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第一个原则 单个集群催化物的动力蒙特卡洛模拟:对Pt/HfC转换的CO2和CH4的研究

Hector Prats1,2, Michail Stamatakis3

  • 1Department of Chemistry, Physical & Theoretical Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QZ, U.K.

ACS catalysis
|February 27, 2025
PubMed
概括

单集群催化剂 (SCC) 具有集群在碳化上显著提高了多种工业反应的催化性能. 即使是最小的金加载也会提高活动,展示SCCs.

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