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

The process of CH 4 cracking into H 2 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 CH 4 cracking can be achieved at 450 °C over a Re/Ni single-...

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Published in:	Nature communications Vol. 15; no. 1; pp. 6036 - 9
Main Authors:	Sun, Jikai, Tu, Rui, Xu, Yuchun, Yang, Hongyan, Yu, Tie, Zhai, Dong, Ci, Xiuqin, Deng, Weiqiao
Format:	Journal Article
Language:	English
Published:	London Nature Publishing Group UK 18-07-2024 Nature Publishing Group Nature Portfolio
Subjects:	119/118 140/133 140/146 147/135 147/143 147/3 639/638/77/885 639/638/77/887 639/925/357/537 Ball milling Carbon Catalysis Catalysts Catalytic converters Catalytic cracking Deposition Energy of dissociation Free energy Heat of formation Humanities and Social Sciences Hydrogen Hydrogen production Learning algorithms Machine learning Methane multidisciplinary Noble metals Rhenium Science Science (multidisciplinary) Single atom catalysts Transition metal alloys Transition metals
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Abstract	The process of CH 4 cracking into H 2 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 CH 4 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 gH 2 gcat –1 h –1 with 99.9% selectivity and 7.75% CH 4 conversion at 450 °C, 1 atm. Here, we show the mechanical energy boosts CH 4 conversion clearly and sustained CH 4 cracking over 240 h is achieved, significantly surpassing other approaches in the literature. The process of CH 4 cracking into H 2 and carbon has garnered significant attention for hydrogen production, but traditional catalytic methods are hampered by severe carbon deposition. Here, a machine-learning model has been developed to expedite the screening of CH 4 cracking catalysts from 10,950 types of single-atom alloy surfaces.
AbstractList	Abstract The 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. The 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.The process of CH4 cracking into H2 and carbon has garnered significant attention for hydrogen production, but traditional catalytic methods are hampered by severe carbon deposition. Here, a machine-learning model has been developed to expedite the screening of CH4 cracking catalysts from 10,950 types of single-atom alloy surfaces. The process of CH 4 cracking into H 2 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 CH 4 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 gH 2 gcat –1 h –1 with 99.9% selectivity and 7.75% CH 4 conversion at 450 °C, 1 atm. Here, we show the mechanical energy boosts CH 4 conversion clearly and sustained CH 4 cracking over 240 h is achieved, significantly surpassing other approaches in the literature. The process of CH 4 cracking into H 2 and carbon has garnered significant attention for hydrogen production, but traditional catalytic methods are hampered by severe carbon deposition. Here, a machine-learning model has been developed to expedite the screening of CH 4 cracking catalysts from 10,950 types of single-atom alloy surfaces. The process of CH cracking into H 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 CH 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 gH gcat h with 99.9% selectivity and 7.75% CH conversion at 450 °C, 1 atm. Here, we show the mechanical energy boosts CH conversion clearly and sustained CH cracking over 240 h is achieved, significantly surpassing other approaches in the literature. The 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.The 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. The process of CH 4 cracking into H 2 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 CH 4 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 gH 2 gcat –1 h –1 with 99.9% selectivity and 7.75% CH 4 conversion at 450 °C, 1 atm. Here, we show the mechanical energy boosts CH 4 conversion clearly and sustained CH 4 cracking over 240 h is achieved, significantly surpassing other approaches in the literature.
ArticleNumber	6036
Author	Yang, Hongyan Deng, Weiqiao Ci, Xiuqin Xu, Yuchun Zhai, Dong Sun, Jikai Yu, Tie Tu, Rui
Author_xml	– sequence: 1 givenname: Jikai surname: Sun fullname: Sun, Jikai organization: Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University – sequence: 2 givenname: Rui surname: Tu fullname: Tu, Rui organization: Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University – sequence: 3 givenname: Yuchun surname: Xu fullname: Xu, Yuchun organization: Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University – sequence: 4 givenname: Hongyan surname: Yang fullname: Yang, Hongyan organization: Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University – sequence: 5 givenname: Tie orcidid: 0000-0003-4895-3639 surname: Yu fullname: Yu, Tie email: yutie@sdu.edu.cn organization: Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University – sequence: 6 givenname: Dong orcidid: 0000-0003-3155-4607 surname: Zhai fullname: Zhai, Dong organization: Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University – sequence: 7 givenname: Xiuqin surname: Ci fullname: Ci, Xiuqin organization: Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University – sequence: 8 givenname: Weiqiao orcidid: 0000-0002-3671-5951 surname: Deng fullname: Deng, Weiqiao email: dengwq@sdu.edu.cn organization: Institute of Frontier Chemistry, School of Chemistry and Chemical Engineering, Shandong University
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Snippet	The process of CH 4 cracking into H 2 and carbon has gained wide attention for hydrogen production. However, traditional catalysis methods suffer rapid... The process of CH cracking into H and carbon has gained wide attention for hydrogen production. However, traditional catalysis methods suffer rapid... The process of CH 4 cracking into H 2 and carbon has gained wide attention for hydrogen production. However, traditional catalysis methods suffer rapid... The process of CH4 cracking into H2 and carbon has gained wide attention for hydrogen production. However, traditional catalysis methods suffer rapid... Abstract The process of CH4 cracking into H2 and carbon has gained wide attention for hydrogen production. However, traditional catalysis methods suffer rapid...
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Title	Machine learning aided design of single-atom alloy catalysts for methane cracking
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