Main-Group p-Block Metal-Doped C3N Monolayers as Efficient Electrocatalysts for NO-to-NH3 Conversion: A Computational Study DOI

Yumeng Yang,

Chen Sun,

Zhiwen Zhuo

et al.

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 28, 2025

The electrochemical NO reduction reaction (NORR) toward NH3 synthesis not only helps address issues of air pollution but also holds significant energy and economic value, making it an innovative method with broad application prospects. However, designing NORR electrocatalysts that are both highly active selective remains a formidable challenge. Herein, we study the main-group p-block metal (M = Al, Ga, In)-doped C3N monolayers as promising single-atom catalysts (SACs) for through spin-polarized first-principles calculations. Our results show Al@VCC, Al@VCN, Ga@VCC, Ga@VCN systems stable exhibit metallic characteristics, ensuring effective charge transfer during process. Moreover, nitric oxide (NO) can be strongly chemisorbed activated on all four candidates adsorption free energies ranging from −0.83 to −1.59 eV then spontaneously converted into without need any applied voltage. More importantly, possesses well-suppressed ability formation H2/N2O/N2 byproducts, indicating excellent selectivity. These findings offer electrocatalyst NO-to-NH3 conversion highlight great potential metals SACs reactions.

Language: Английский

Main-Group p-Block Metal-Doped C3N Monolayers as Efficient Electrocatalysts for NO-to-NH3 Conversion: A Computational Study DOI

Yumeng Yang,

Chen Sun,

Zhiwen Zhuo

et al.

Langmuir, Journal Year: 2025, Volume and Issue: unknown

Published: March 28, 2025

The electrochemical NO reduction reaction (NORR) toward NH3 synthesis not only helps address issues of air pollution but also holds significant energy and economic value, making it an innovative method with broad application prospects. However, designing NORR electrocatalysts that are both highly active selective remains a formidable challenge. Herein, we study the main-group p-block metal (M = Al, Ga, In)-doped C3N monolayers as promising single-atom catalysts (SACs) for through spin-polarized first-principles calculations. Our results show Al@VCC, Al@VCN, Ga@VCC, Ga@VCN systems stable exhibit metallic characteristics, ensuring effective charge transfer during process. Moreover, nitric oxide (NO) can be strongly chemisorbed activated on all four candidates adsorption free energies ranging from −0.83 to −1.59 eV then spontaneously converted into without need any applied voltage. More importantly, possesses well-suppressed ability formation H2/N2O/N2 byproducts, indicating excellent selectivity. These findings offer electrocatalyst NO-to-NH3 conversion highlight great potential metals SACs reactions.

Language: Английский

Citations

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