Catalytic Activity of Single-Atom Copper Modified Reconstructed Cerium Dioxide (100) Surface for Ammonia Oxidation: A DFT+U Study
Year: 2025
Author: Jiajie Du, Xueqing Gong
Communications in Computational Chemistry, Vol. 1 (2025), Iss. 1 : pp. 29–36
Abstract
Ammonia has been proposed as a potential carbon-free energy source. However, a highly active catalyst is required for ammonia oxidation to promote the combustion rate. In this study, the single-atom copper catalyst loaded on the reconstructed cerium dioxide (100) surface with the pocket-like structure ($Cu_1$/$CeO_4$-t-p) is constructed for ammonia oxidation, and the catalytic process is investigated using the density functional theory calculations corrected by on-site Coulomb interactions (DFT+U). The adsorptions of ammonia and oxygen, the dissociation of ammonia and the oxidation of the dissociated ammonia species are systematically examined.
Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/cicc.2025.43.01
Communications in Computational Chemistry, Vol. 1 (2025), Iss. 1 : pp. 29–36
Published online: 2025-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 8
Keywords: ammonia oxidation reconstructed cerium dioxide (100) surface single-atom copper catalyst density functional theory.