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Updated: May 22, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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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在面中心立方体和体中心立方体铁多层上,原子碳和氧的明显扩散和重组动力学

Xiao Han1,2,3, Pengju Ren1,2, Daniel García Rodríguez4,5

  • 1State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China.

ACS nano
|March 14, 2025
PubMed
概括

碳和氧的扩散动态在面中心立方体 (FCC) 铁和体中心立方体 (BCC) 铁之间显著不同. 这些独特的原子行为影响了碳氧重组,影响了材料科学和催化.

关键词:
在 BCC 铁器上, BCC 是铁器.美国联邦通信委员会铁.这是XPSXPS.一氧化碳的一氧化碳.溶解溶解是一种铁碳化物的铁碳化物.再组合的复合方式.

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