Large Impact of Approximate Exchange-Correlation Functionals on Modeling the Water Gas Shift Reaction on Copper
Large Impact of Approximate Exchange-Correlation Functionals on Modeling the Water Gas Shift Reaction on Copper
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DOI：
10.1021/acs.jpcc.0c06686
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发表时间：
2020-09
影响因子：
3.7
通讯作者：
Maliheh Shaban Tameh;Chen Huang
中科院分区：
文献类型：
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作者：
Maliheh Shaban Tameh;Chen Huang
我们研究了水煤气变换反应（WGSR）铜使用三个层次的交换相关（XC）功能的增加复杂性：Perdew-Burke-Ernzerhof（PBE）功能，海德-Scus…
We investigate the water-gas shift reaction (WGSR) on copper using three levels of exchange-correlation (XC) functionals of increasing complexity: Perdew-Burke-Ernzerhof (PBE) functional, Heyd-Scus...