Journal
APPLIED SURFACE SCIENCE
Volume 609, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2022.155332
Keywords
CO reduction reaction; C2+products; First-principles calculations
Ask authors/readers for more resources
A newly developed CO reduction catalyst, Cu-MSN, consisting of low dimensional material MoSi2N4 doped with one Cu atom, is proposed in this study. The catalyst exhibits high efficiency for carbon chain upgradation with negligible kinetic barrier, and can generate valuable C2+ chemicals.
The electrochemical reduction of CO to valuable C2+ chemicals powered by renewable electricity provides a fascinating way to achieve carbon-neutral. However, the current catalysts generating C2+ products still face the challenge of ultra-high energy barrier for C-C bond formation and carbon-chains upgradation. Herein, a newly developed low dimensional material MoSi2N4 doped by one Cu atom (denoted as Cu-MSN) with three adjacent active N sites is proposed for CO reduction catalyst by means of the first-principles calculations. On the designed Cu-MSN catalyst, the adjacent active N sites nearby Cu atom are revealed to possess high efficiency for carbon chain upgradation with the almost negligible kinetic barrier of 0.04 eV. Particularly, CH4, C2H4, C2H6, C2H5OH and C3H7OH are identified as the main products with the free energy barriers lower than 0.57 eV. Our work not only provides a novel CO reduction catalyst, but also opens the way of MoSi2N4 in the area of CO reduction reaction.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available