Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer

Li, Lesheng; Martirez, J. M. P.; Carter, Emily A.

doi:10.1021/acscatal.0c03140

Prediction of Highly Selective Electrocatalytic Nitrogen Reduction at Low Overpotential on a Mo-Doped g-GaN Monolayer

Journal Article · Tue Oct 20 00:00:00 EDT 2020 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.0c03140· OSTI ID:1808601

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Princeton Univ., NJ (United States); Princeton University
Univ. of California, Los Angeles, CA (United States)
Princeton Univ., NJ (United States); Univ. of California, Los Angeles, CA (United States)

Identifying efficient electrocatalysts with low overpotential and high selectivity for producing ammonia from nitrogen gas is essential for any future electrocatalytic nitrogen reduction reaction (NRR)-based ammonia synthesis. Via density functional theory calculations and the computational hydrogen electrode model, we systematically examine the prospect of using a single-transition-metal (TM)-atom-doped graphene-like GaN (g-GaN) monolayer as an electrocatalyst for artificial nitrogen reduction. Among 15 TMs investigated, the Mo-doped g-GaN (Mo@g-GaN) monolayer is the only electrocatalyst predicted to be feasible for the NRR. The Mo@g-GaN monolayer satisfies all screening criteria considered for activating the inert N≡N triple bond effectively, including stabilization of the adsorbed (*) NRR intermediate *NNH and destabilization of the *NH₂ species. This monolayer also possesses sufficient overall stability. A complete analysis of the likely mechanisms involved in the NRR on this catalyst suggests that the Mo@g-GaN monolayer could exhibit promising NRR catalytic activity. It achieves this via one specific (distal) pathway, which has a very low onset potential of –0.33 V vs the reversible hydrogen electrode (RHE), corresponding to a low overpotential of 0.42 V vs the RHE, defined using the measured equilibrium potential for NRR of 0.09 V vs the RHE. The potential-determining step, conversion of *NH₂ to *NH₃, also exhibits a surmountable barrier of 0.42 eV, suggesting kinetics will be facile. Finally, the Mo@g-GaN monolayer is predicted to exhibit substantial selectivity (~31%) toward ammonia synthesis over the competing hydrogen evolution reaction. The finding presented in this work may open a potential route for artificial ammonia synthesis using a single-atom catalyst under ambient conditions.

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Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0002120

OSTI ID:: 1808601

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 21 Vol. 10; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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