Back to Search Start Over

Influence of Magnetic Moment on Single Atom Catalytic Activation Energy Barriers.

Authors :
Groome, Chloe
Ngo, Huong
Li, Jie
Wang, Chen Santillan
Wu, Ruqian
Ragan, Regina
Source :
Catalysis Letters; May2022, Vol. 152 Issue 5, p1347-1357, 11p
Publication Year :
2022

Abstract

Design of the molecular environment of single atom catalysts (SAC) is promising for achieving high catalytic activity without expensive and scarce platinum-group metals (PGM). We utilize a first principles approach to examine how the spin state of the SAC and reactants can affect catalytic energy barriers of V, Fe, Mo, and Ta on two different graphene defects with differing magnetic moments. Spin polarized projected density of states and climbing image nudged elastic band calculations demonstrate relatively lower activation energy barriers for systems with higher spin state asymmetry near the Fermi energy; CO oxidation on Ta and V SAC have decreases in activation barrier energies of 27% and 44%, respectively. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
1011372X
Volume :
152
Issue :
5
Database :
Complementary Index
Journal :
Catalysis Letters
Publication Type :
Academic Journal
Accession number :
156192104
Full Text :
https://doi.org/10.1007/s10562-021-03737-y