TY - JOUR
T1 - Effect of Molecule Coverage on Nitric Oxide Reduction Reaction on Cu(111)
AU - Li , Haoran
AU - Dai , Ying
AU - Huang , Baibiao
AU - Wei , Wei
JO - Communications in Computational Chemistry
VL - 1
SP - 24
EP - 28
PY - 2025
DA - 2025/04
SN - 7
DO - http://doi.org/10.4208/cicc.2025.56.01
UR - https://global-sci.org/intro/article_detail/cicc/24045.html
KW - NORR, Cu(111), molecule coverage, first-principles calculations.
AB - <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>