Machine learning aided design of single-atom alloy catalysts for methane cracking

Author:

Sun Jikai,Tu Rui,Xu Yuchun,Yang Hongyan,Yu TieORCID,Zhai DongORCID,Ci Xiuqin,Deng WeiqiaoORCID

Abstract

AbstractThe process of CH4 cracking into H2 and carbon has gained wide attention for hydrogen production. However, traditional catalysis methods suffer rapid deactivation due to severe carbon deposition. In this study, we discover that effective CH4 cracking can be achieved at 450 °C over a Re/Ni single-atom alloy via ball milling. To explore single-atom alloy catalysis, we construct a library of 10,950 transition metal single-atom alloy surfaces and screen candidates based on C–H dissociation energy barriers predicted by a machine learning model. Experimental validation identifies Ir/Ni and Re/Ni as top performers. Notably, the non-noble metal Re/Ni achieves a hydrogen yield of 10.7 gH2 gcat–1 h–1 with 99.9% selectivity and 7.75% CH4 conversion at 450 °C, 1 atm. Here, we show the mechanical energy boosts CH4 conversion clearly and sustained CH4 cracking over 240 h is achieved, significantly surpassing other approaches in the literature.

Funder

Ministry of Science and Technology of the People's Republic of China

SDU | Independent Innovation Foundation of Shandong University

Publisher

Springer Science and Business Media LLC

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