Computational high-throughput screening of electrocatalytic materials for hydrogen evolution

Abstract

The pace of materials discovery for heterogeneous catalysts and electrocatalysts could, in principle, be accelerated by the development of efficient computational screening methods. This would require an integrated approach, where the catalytic activity and stability of new materials are evaluated and where predictions are benchmarked by careful synthesis and experimental tests. In this contribution, we present a density functional theory-based, high-throughput screening scheme that successfully uses these strategies to identify a new electrocatalyst for the hydrogen evolution reaction (HER). The activity of over 700 binary surface alloys is evaluated theoretically; the stability of each alloy in electrochemical environments is also estimated. BiPt is found to have a predicted activity comparable to, or even better than, pure Pt, the archetypical HER catalyst. This alloy is synthesized and tested experimentally and shows improved HER performance compared with pure Pt, in agreement with the computational screening results.

Towards Versatile and Sustainable Hydrogen Production through Electrocatalytic Water Splitting: Electrolyte Engineering

“…Accordingly, most studies dedicated to the HER have been conducted in highly acidic73, 74, 75, 76, 77, 78, 79, 80 and 0.1–1.0 mol L −1 alkaline78, 79, 80, 81, 82, 83 electrolyte solutions. This section aims to present the general aspects of the HER under the extreme pH conditions, based on which the significance of the ionic effects will be introduced.…”

Transition Metal‐Promoted V2CO2 (MXenes): A New and Highly Active Catalyst for Hydrogen Evolution Reaction

“…The HER catalytic activity of materials can be evaluated by the reaction free energy of hydrogen adsorption (Δ G H ),6, 28 defined as $\Delta G_{\mathrm{normalH}}=\Delta E_{\mathrm{normalH}}+\Delta E_{\mathrm{ZPE}}-T\Delta S_{\mathrm{normalH}}$where Δ E H is the hydrogen adsorption energy $\Delta E_{\mathrm{normalH}}=E_{(\mathrm{System}+\mathrm{H})}-E_{(\mathrm{System})}-\frac{1}{2}{E}_{H_2}$in which Δ E (System + H) and Δ E (System) are the energies of V 2 CO 2 systems with and without H adsorption, respectively. Δ E ZPE and Δ S H are the zero‐point energy difference and the entropy difference between the adsorbed and the gas phase, respectively.…”

“…However, the high cost and the insufficiency of Pt greatly hamper their practical utilization. To assure a sustainable hydrogen generation, tremendous efforts have been made to develop the earth abundant and cost‐effective alternatives to Pt in the past few decades, including non‐precious metal alloys, metal chalcogenides, metal carbides, metal nitrides, metal phosphides, and so on 3, 4, 5, 6, 7, 8. Among these alternatives, 2D layered materials (such as MoS 2 ) have gained broad interest recently because of their extremely large surface areas, low cost, and excellent catalytic activity 9, 10, 11…”

Face the Edges: Catalytic Active Sites of Nanomaterials

“…Searching for cheap and high efficient catalysts of hydrogen evolution reaction (HER) is required for water splitting and energy storage,30 lots of experimental31 and computational32 works have been done in this area. The noble metal, Pt, shows perfect activity for HER, however it is expensive and scarcity on earth.…”