@Article{CiCC-7-24,
author = {Li , HaoranDai , YingHuang , Baibiao and Wei , Wei},
title = {Effect of Molecule Coverage on Nitric Oxide Reduction Reaction on Cu(111)},
journal = {Communications in Computational Chemistry},
year = {2025},
volume = {7},
number = {1},
pages = {24--28},
abstract = {<p style="text-align: justify;">Electrochemical nitrogen oxide reduction reaction (NORR) can simultaneously remove atmospheric
pollutant NO and produce the important chemical ammonia ($NH_3$), which, therefore, has garnered
significant attention. However, the effect of molecule coverage on the catalyst surface on electrocatalytic
activity is less discussed. In combination with atomic ab initio thermodynamics and first-principles
calculations, the relationship between the NO coverage and catalytic NORR activity on Cu(111) is
unraveled in this work. Results indicate that the adsorption stability and the limiting potential ($U_L$) of
NORR on Cu(111) is closely related to NO coverage. In the case of standard conditions (1 atm, 300 K),
NO adsorption with a coverage of 1/4 monolayer (ML) is the most stable configuration, though the
corresponding $U_L$ (0.34 V) is higher than those of 1/9 (0.29 V) and 1/16 ML (0.29 V) adsorption while
significantly lower than that of 1 ML (0.78 V). Therefore, our study provides insights into the role of
temperature, pressure, and molecule coverage in electrochemical reactions.</p>},
issn = {2617-8575},
doi = {https://doi.org/10.4208/cicc.2025.56.01},
url = {http://global-sci.org/intro/article_detail/cicc/24045.html}
}