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 journalArticleResearchpeer-review

5 Citations (Scopus)

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 languageEnglish
Pages (from-to)2347-2352
Number of pages6
JournalJournal of Physical Chemistry C
Volume123
Issue number4
DOIs
Publication statusPublished - 31 Jan 2019

Cite this

Li, Qinye ; Qiu, Siyao ; Liu, Chuangwei ; Liu, Mingguo ; He, Lizhong ; Zhang, Xiwang ; Sun, Chenghua. / Computational design of single-molybdenum catalysts for the nitrogen reduction reaction. In: Journal of Physical Chemistry C. 2019 ; Vol. 123, No. 4. pp. 2347-2352.
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Computational design of single-molybdenum catalysts for the nitrogen reduction reaction. / Li, Qinye; Qiu, Siyao; Liu, Chuangwei; Liu, Mingguo; He, Lizhong; Zhang, Xiwang; Sun, Chenghua.

In: Journal of Physical Chemistry C, Vol. 123, No. 4, 31.01.2019, p. 2347-2352.

Research output: Contribution to journalArticleResearchpeer-review

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AU - Zhang, Xiwang

AU - Sun, Chenghua

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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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