Commun. Comput. Chem., 7 (2025), pp. 24-28.
Published online: 2025-04
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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.
}, issn = {2617-8575}, doi = {https://doi.org/10.4208/cicc.2025.56.01}, url = {http://global-sci.org/intro/article_detail/cicc/24045.html} }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.