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Research Article

Activity origin and design principles for atomic vanadium anchoring on phosphorene monolayer for nitrogen reduction reaction

Xiongyi Liang, Xiangxuan Deng, Chen Guo, Chi-Man Lawrence Wu( )
Department of Materials Science and Engineering, City University of Hong Kong, Hong Kong, China
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Abstract

Conversion of inert N2 molecules into NH3 via electrochemical methods is an environmentally friendly alternative to replace the traditional Haber-Bosch process. However, the development of highly efficient catalyst is still challenging. Herein, we report a density functional theory (DFT) based high-throughput screening to investigate the potential of 23 atomic transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, W, Pt and Au) supported on phosphorene monolayer as electrocatalyst for nitrogen reduction reaction (NRR). Our theoretical results demonstrate that V single atom anchoring on phosphorene monolayer exhibits good thermal stability, selectivity and excellent catalytic activity with a low overpotential of 0.18 V. Importantly, rational design principles and electronic descriptor between the intrinsic electronic properties and activation barrier have been developed. Our work offers a new promising noble metal-free catalyst for NRR and reveals profound insights into the activity origin to guide further design.

Keywords

high-throughput screeningdensity functional theoryphosphoreneelectronic descriptorsingle atomic catalysttransition metal

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Nano Research
Volume 13 Issue 11,
November 2020
Pages 2925-2932
DOI: 10.1007/s12274-020-2949-8
Cite this article:
Liang X, Deng X, Guo C, et al. Activity origin and design principles for atomic vanadium anchoring on phosphorene monolayer for nitrogen reduction reaction. Nano Research, 2020, 13(11): 2925-2932. https://doi.org/10.1007/s12274-020-2949-8
Topics:
AmmoniaCatalyst activityDensity functional theoryElectrocatalystsElectronic propertiesMonolayersNitrogenPrecious metalsVanadium

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Received: 08 March 2020
Revised: 19 June 2020
Accepted: 23 June 2020
Published: 20 July 2020
© Tsinghua University Press and Springer-Verlag GmbH Germany, part of Springer Nature 2020
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