@Article{CiCC-1-29,
author = {Du , Jiajie and Gong , Xueqing},
title = {Catalytic Activity of Single-Atom Copper Modified Reconstructed Cerium Dioxide (100) Surface for Ammonia Oxidation: A DFT+U Study},
journal = {Communications in Computational Chemistry},
year = {2025},
volume = {1},
number = {1},
pages = {29--36},
abstract = {<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>},
issn = {2617-8575},
doi = {https://doi.org/10.4208/cicc.2025.43.01},
url = {http://global-sci.org/intro/article_detail/cicc/24046.html}
}