Computational design of single-molybdenum catalysts for the nitrogen reduction reaction

Qinye Li; Siyao Qiu; Chuangwei Liu; Mingguo Liu; Lizhong He; Xiwang Zhang; Chenghua Sun

doi:10.1021/acs.jpcc.8b11509

Computational design of single-molybdenum catalysts for the nitrogen reduction reaction

Qinye Li, Siyao Qiu, Chuangwei Liu, Mingguo Liu, Lizhong He, Xiwang Zhang, Chenghua Sun

Research output: Contribution to journal › Article › Research › peer-review

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Abstract

Starting from molybdenum (Mo) embedded in black phosphorus, 17 single-Mo catalysts with various combinations of ligands, including phosphorous (P), boron (B), nitrogen (N), sulfur (S), and carbon (C), have been computationally examined as catalysts for the nitrogen reduction reaction. Among them, Mo-PC ₂ , Mo-PB ₂ , and Mo-BC ₂ have been identified as the most promising catalysts, offering an overall overpotential less than 0.60 V. Mo-BC ₂ is particularly attractive as it also shows a high nitrogen reduction reaction selectivity over the hydrogen evolution reaction. Such high performance is originated essentially from the mediation of the ligands, which effectively shift the d-band center of the Mo atom toward the Fermi energy.

Original language	English
Pages (from-to)	2347-2352
Number of pages	6
Journal	Journal of Physical Chemistry C
Volume	123
Issue number	4
DOIs	https://doi.org/10.1021/acs.jpcc.8b11509
Publication status	Published - 31 Jan 2019

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10.1021/acs.jpcc.8b11509

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title = "Computational design of single-molybdenum catalysts for the nitrogen reduction reaction",

abstract = " Starting from molybdenum (Mo) embedded in black phosphorus, 17 single-Mo catalysts with various combinations of ligands, including phosphorous (P), boron (B), nitrogen (N), sulfur (S), and carbon (C), have been computationally examined as catalysts for the nitrogen reduction reaction. Among them, Mo-PC 2 , Mo-PB 2 , and Mo-BC 2 have been identified as the most promising catalysts, offering an overall overpotential less than 0.60 V. Mo-BC 2 is particularly attractive as it also shows a high nitrogen reduction reaction selectivity over the hydrogen evolution reaction. Such high performance is originated essentially from the mediation of the ligands, which effectively shift the d-band center of the Mo atom toward the Fermi energy. ",

author = "Qinye Li and Siyao Qiu and Chuangwei Liu and Mingguo Liu and Lizhong He and Xiwang Zhang and Chenghua Sun",

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AU - Li, Qinye

AU - Qiu, Siyao

AU - Liu, Chuangwei

AU - Liu, Mingguo

AU - He, Lizhong

AU - Zhang, Xiwang

AU - Sun, Chenghua

PY - 2019/1/31

Y1 - 2019/1/31

N2 - Starting from molybdenum (Mo) embedded in black phosphorus, 17 single-Mo catalysts with various combinations of ligands, including phosphorous (P), boron (B), nitrogen (N), sulfur (S), and carbon (C), have been computationally examined as catalysts for the nitrogen reduction reaction. Among them, Mo-PC 2 , Mo-PB 2 , and Mo-BC 2 have been identified as the most promising catalysts, offering an overall overpotential less than 0.60 V. Mo-BC 2 is particularly attractive as it also shows a high nitrogen reduction reaction selectivity over the hydrogen evolution reaction. Such high performance is originated essentially from the mediation of the ligands, which effectively shift the d-band center of the Mo atom toward the Fermi energy.

AB - Starting from molybdenum (Mo) embedded in black phosphorus, 17 single-Mo catalysts with various combinations of ligands, including phosphorous (P), boron (B), nitrogen (N), sulfur (S), and carbon (C), have been computationally examined as catalysts for the nitrogen reduction reaction. Among them, Mo-PC 2 , Mo-PB 2 , and Mo-BC 2 have been identified as the most promising catalysts, offering an overall overpotential less than 0.60 V. Mo-BC 2 is particularly attractive as it also shows a high nitrogen reduction reaction selectivity over the hydrogen evolution reaction. Such high performance is originated essentially from the mediation of the ligands, which effectively shift the d-band center of the Mo atom toward the Fermi energy.

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Computational design of single-molybdenum catalysts for the nitrogen reduction reaction

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Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Producion Based on Red Titanium Dioxide

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Computational design of single-molybdenum catalysts for the nitrogen reduction reaction

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Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Producion Based on Red Titanium Dioxide

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