.png){kind=icon}
返回
Efficient CO2 reduction for CO production using triatomic catalyst screening: A DFT study
.png){kind=icon}
PRE
AI
DOI：10.1016/j.apsusc.2023.158804.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
The electrochemical reduction of CO2 to produce CO has garnered significant interest in recent years. Despite the significant progress made, efficient electrocatalysts for CO2 Reduction Reaction are still lacking. On the basis of the SACs, the TACs expands the multi-active sites and improves the catalytic performance. In this work, we conduct a theoretical screening of transition metal TACs on graphdiyne (TM1TM2TM3@GY, TM = Mn, Fe, Co, Ni, Cu, and Mo) and systematically investigate their catalytic activity. The results reveal that MnMoCu@GY exhibits superior catalytic performance for CO2RR-to-CO, with a low limiting potential of-0.36 eV, as evidenced by adsorption configurations and electronic structure analyses. Furthermore, MnMoCu@GY significantly inhibits the competitive hydrogen evolution reaction. We also find that the d-band center and band gap, as well as the redistribution of charge, play a critical role in determining the energy of intermediates, and consequently, the activity and selectivity of TACs in CO2RR. Our theoretical study not only further extends the TACs, but also opens a new door to boost the sustainable CO2 conversion.
Keyword:
Catalysts
Density functional theory
C1 products
Graphdiyne
期刊
IF:
6.9
论文数:
6.2W
被引数:
19.4W
机构
引用论文
Rational Design of Precious-Metal Single-Atom Catalysts for Methane Combustion甲烷燃烧用贵金属单原子催化剂的合理设计
PREAI
分享收藏Computational Prediction of Graphdiyne-Supported Three-Atom Single-Cluster Catalysts石墨炔负载的三原子单簇催化剂的计算预测.png)
CCS CHEMISTRY
CCS CHEMISTRYIF9.2
PREAI
分享收藏分享收藏Electronic Metal-Support Interaction of Single-Atom Catalysts and Applications in Electrocatalysis单原子催化剂的电子金属-载体相互作用及其在电催化中的应用ADVANCED MATERIALS
ADVANCED MATERIALSIF26.8
PREAI
分享收藏A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu94元素h-pu的密度泛函色散校正 (dft-d) 的一致且精确的从头算参数化
PREAI
分享收藏Bimetallic single-cluster catalysts anchored on graphdiyne for alkaline hydrogen evolution reaction固定在石墨炔上的双金属单簇催化剂用于碱性析氢反应
OAAI
OAAI分享收藏
查看更多内容