TY - JOUR
T1 - Catalytic Activity of Single-Atom Copper Modified Reconstructed Cerium Dioxide (100) Surface for Ammonia Oxidation: A DFT+U Study
AU - Du , Jiajie
AU - Gong , Xueqing
JO - Communications in Computational Chemistry
VL - 1
SP - 29
EP - 36
PY - 2025
DA - 2025/04
SN - 7
DO - http://doi.org/10.4208/cicc.2025.43.01
UR - https://global-sci.org/intro/article_detail/cicc/24046.html
KW - ammonia oxidation, reconstructed cerium dioxide (100) surface, single-atom copper catalyst, density functional theory.
AB - <p style="text-align: justify;">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.</p>