Modulating the interfacial energy of Ni–Bi molten alloys for enhanced methane decomposition to hydrogen

Sun, Zhao, Wang, Bin, Dummer, Nicholas F. ORCID: https://orcid.org/0000-0002-0946-6304, Qi, Haifeng, Smith, Louise R., Sun, Zhiqiang and Hutchings, Graham J. ORCID: https://orcid.org/0000-0001-8885-1560 2025. Modulating the interfacial energy of Ni–Bi molten alloys for enhanced methane decomposition to hydrogen. ACS Catalysis 15 , pp. 17333-17346. 10.1021/acscatal.5c02867

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Abstract

Catalytic methane decomposition is a highly promising CO2-free hydrogen production technology with carbon material generation; however, developing catalysts that can efficiently decompose methane at moderate temperatures remains challenging. In this study, we develop a series of NiMn–Bi molten alloy catalysts with various Ni:Mn ratios for catalyzing methane decomposition. The Mn-modified Ni–Bi alloy exhibits a CH4 conversion of 15.3% at 850 °C, and the corresponding hydrogen production rate increases by 112% compared with Ni–Bi. The ternary alloy catalyst also demonstrates stability at this production rate for up to 80 h. Molecular dynamics simulations show that the introduction of Mn significantly reduces the strong interaction between the active metal Ni and the solvent metal Bi, thereby accelerating the methane dissociation rate. More importantly, among the theoretically calculated binding energy, interfacial energy, Ni–Bi interaction, and mean-square displacement, interfacial energy, a comprehensive demonstration of surface energy and atomic interactions, is proposed as a potential descriptor for predicating and estimating the catalytic performance of the molten alloy-based catalysts.

Item Type:	Article
Date Type:	Published Online
Status:	Published
Schools:	Schools > Chemistry Research Institutes & Centres > Cardiff Catalysis Institute (CCI)
Additional Information:	License information from Publisher: LICENSE 1: URL: https://creativecommons.org/licenses/by/4.0/, Start Date: 2025-10-03
Publisher:	American Chemical Society
ISSN:	2155-5435
Date of First Compliant Deposit:	13 October 2025
Date of Acceptance:	4 August 2025
Last Modified:	14 Oct 2025 09:42
URI:	https://orca.cardiff.ac.uk/id/eprint/181611

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