Efficiently electrochemical CO2 reduction on molybdenum-nitrogen-carbon catalysts with optimized p-block axial ligands

Efficiently electrochemical CO2 reduction on molybdenum-nitrogen-carbon catalysts with optimized p-block axial ligands

Bibliografiske detaljer
Parent link:	Chemical Engineering Science.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 273.— 2023.— Article number 118638, 8 p.
Andre forfattere:	Liu Yingnan, Wang Dashuai, Bin Yang, Li Zhongjian, Peng Xianyun, Liu Zhibin, Zeng Libin, Zhang Tao, Rodriguez (Rodriges) Contreras R. D. Raul David, Lei Lecheng, Hou Yang
Summary:	Title screen Inspired by the structure of molybdenum-based metalloenzymes with high CO2 conversion efficiency in nature, the catalytic performance of a series of modified MoN4 for two-electron CO2 reduction reaction (CO2RR) was systematically studied using first-principles calculations. The effect of 20 p-block elements as axial ligands on the structure of MoN4 was evaluated. Benefiting from the significant effect of the axial ligands on the adsorption strength of Mo for intermediates, both activity and selectivity were improved, especially Ge-MoN4 exhibited the best performance in the formic acid (HCOOH) pathway. The orbital hybridization between Mo and the intermediate was weakened to varying degrees by axial ligands. Furthermore, the activity of the catalysts was related to the properties of the axial ligands, especially the Mo-N bond length and the electronegativity difference between Mo and the axial ligands. This work provides a thorough understanding and guidance for modifying the coordination environment of single-atom catalysts for CO2RR Текстовый файл AM_Agreement
Sprog:	engelsk
Udgivet:	2023
Fag:	электронный ресурс труды учёных ТПУ First-principles calculation Molybdenum-nitrogen-carbon catalysts P-block axial ligands CO2 reduction reactions Orbital hybridization
Online adgang:	https://doi.org/10.1016/j.ces.2023.118638
Format:	Electronisk Book Chapter
KOHA link:	https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=684902

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