@article{Zhang2023, 
author = {Zhenwei Zhang and Liang Zhang and Xiaoyang Wang and Yuan Feng and Xiangwen Liu and Wenming Sun},
title = {Rational design of graphyne-based dual-atom site catalysts for CO oxidation},
year = {2023},
journal = {Nano Research},
volume = {16},
number = {1},
pages = {343-351},
keywords = {single-atom catalyst, density functional theory calculations, CO oxidation, graphyne, dual-atom site catalyst},
url = {https://www.sciopen.com/article/10.1007/s12274-022-4823-3},
doi = {10.1007/s12274-022-4823-3},
abstract = {There are increasing concerns about the environmental impact of rising atmospheric carbon monoxide concentrations, thus it is necessary to develop new catalysts for efficient CO oxidation. Based on first-principles calculations, the potential of γ-graphyne (GY) as substrate for metals in the 4th and 5th periods under single-atom and dual-atoms concentration modes has been systematically investigated. It was found that single-atom Co, Ir, Rh, and Ru could effectively oxidate CO molecules, especially for single Rh. Furthermore, proper atoms concentration could boost the CO oxidation activity by supplying more reaction centers, such as Rh2/GY. It was determined that two Rh atoms in Rh2/GY act different roles in the catalytic reaction: one structural and another functional. Screening tests suggest that substituting the structural Rh atom in the center of acetylenic ring by Co or Cu atom is a possible way to maintain the reaction performance while reducing the noble metal cost. This systemic investigation will help in understanding the fundamental reaction mechanisms on GY-based substrates. We emphasize that properly exposed frontier orbital of functional metal atom is crucial in adsorption configuration as well as entire catalytic performance. This study constructs a workflow and provides valuable information for rational design of CO oxidation catalysts.}
}