Activating electrocatalytic hydrogen evolution performance of two-dimensional MSi2N4(M=Mo,W): A theoretical prediction

Yanmei Zang, Qian Wu, Wenhui Du, Ying Dai, Baibiao Huang, and Yandong Ma
Phys. Rev. Materials 5, 045801 – Published 13 April 2021
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Abstract

Very recently, a type of two-dimensional (2D) crystals, MSi2N4(M=Mo,W), has been successfully synthesized in experiment [Y.-L. Hong et al., Science 369, 670 (2020)]. Here, using first-principles calculations, we systematically investigate the potential of two-dimensional (2D) MSi2N4 as hydrogen evolution reaction (HER) catalysts, and propose two effective ways to trigger their HER activity. Our computations reveal that while the metal vacancies cannot activate the inertia planes for HER, 2D MSi2N4 with N vacancy exhibits excellent HER performance. Especially for 2D WSi2N4, the introduction of N vacancy can yield an ideal value of hydrogen adsorption Gibbs free energy (ΔGH*=0.02eV), even superior to that of Pt (ΔGH*=0.09eV). Moreover, by high-throughput screening of 3d, 4d, and 5d transition metals, we find that introducing V/Fe/Nb/Tc/Ta atom into 2D MSi2N4 can significantly trigger their HER activity. The underlying physics are discussed in detail. Our work not only highlights a family of potential HER electrocatalysts, but also provides feasible strategies for triggering their HER activity.

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  • Received 20 January 2021
  • Accepted 25 March 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.045801

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Yanmei Zang, Qian Wu, Wenhui Du, Ying Dai*, Baibiao Huang, and Yandong Ma

  • School of Physics, State Key Laboratory of Crystal Materials, Shandong University, Shandanan Street 27, Jinan 250100, China

  • *Corresponding author: daiy60@sina.com
  • yandong.ma@sdu.edu.cn

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Issue

Vol. 5, Iss. 4 — April 2021

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