TY - JOUR
T1 - Exploring Metal Cluster Catalysts Using Swarm Intelligence
T2 - Start with Hydrogen Adsorption
AU - Tsuji, Yuta
AU - Yoshioka, Yuta
AU - Hori, Mikiya
AU - Yoshizawa, Kazunari
N1 - Funding Information:
The computation in this work was primarily performed using the ITO supercomputer system at the Research Institute for Information Technology of Kyushu University. This work was financially supported by KAKENHI Grants (numbers JP17K14440, JP17H03117, and JP21K04996) from the Japan Society for the Promotion of Science (JSPS) and the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) through the MEXT projects Integrated Research Consortium on Chemical Sciences, Cooperative Research Program of Network Joint Research Center for Materials and Devices and Elements Strategy Initiative to Form Core Research Center, and by JST-CREST JPMJCR15P5 and JST-Mirai JPMJMI18A2. Y.T. is especially grateful for a JSPS Grant-in-Aid for Scientific Research on Innovative Areas (Discrete Geometric Analysis for Materials Design, Grant Number JP20H04643, and Mixed Anion, Grant Number JP19H04700).
Funding Information:
The computation in this work was primarily performed using the ITO supercomputer system at the Research Institute for Information Technology of Kyushu University. This work was financially supported by KAKENHI Grants (numbers JP17K14440, JP17H03117, and JP21K04996) from the Japan Society for the Promotion of Science (JSPS) and the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) through the MEXT projects Integrated Research Consortium on Chemical Sciences, Cooperative Research Program of Network Joint Research Center for Materials and Devices and Elements Strategy Initiative to Form Core Research Center, and by JST-CREST JPMJCR15P5 and JST-Mirai JPMJMI18A2. Y.T. is especially grateful for a JSPS Grant-in-Aid for Scientific Research on Innovative Areas (Discrete Geometric Analysis for Materials Design, Grant Number JP20H04643, and Mixed Anion, Grant Number JP19H04700).
Publisher Copyright:
© 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
PY - 2022/2
Y1 - 2022/2
N2 - The catalytic function of metal nanoclusters has attracted much attention because of their specific activity and selectivity. The structures of metal clusters are very diverse, especially when adsorbates are adsorbed on them. This is an obstacle when approaching metal nanocluster catalysts with computational chemistry. In this manuscript, a prescription for this problem is presented. With metal nanoclusters catalyzing reactions involving hydrogen in mind, a comprehensive, systematic, and efficient search for stable structures of metal nanoclusters with an adsorbed hydrogen atom is presented. This can be achieved through a good use of a supercomputer while using the particle swarm optimization algorithm and density functional theory together. In this attempt, three metallic elements, Fe, Ni, and Cu, are selected. When clustered, what kind of structure these elements form and how their affinity for hydrogen changes are detailed. Eventually, a path is presented to explore clusters that are actually useful as catalysts, using surface calculations as a reference.
AB - The catalytic function of metal nanoclusters has attracted much attention because of their specific activity and selectivity. The structures of metal clusters are very diverse, especially when adsorbates are adsorbed on them. This is an obstacle when approaching metal nanocluster catalysts with computational chemistry. In this manuscript, a prescription for this problem is presented. With metal nanoclusters catalyzing reactions involving hydrogen in mind, a comprehensive, systematic, and efficient search for stable structures of metal nanoclusters with an adsorbed hydrogen atom is presented. This can be achieved through a good use of a supercomputer while using the particle swarm optimization algorithm and density functional theory together. In this attempt, three metallic elements, Fe, Ni, and Cu, are selected. When clustered, what kind of structure these elements form and how their affinity for hydrogen changes are detailed. Eventually, a path is presented to explore clusters that are actually useful as catalysts, using surface calculations as a reference.
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U2 - 10.1007/s11244-021-01512-2
DO - 10.1007/s11244-021-01512-2
M3 - Article
AN - SCOPUS:85116345569
VL - 65
SP - 215
EP - 227
JO - Topics in Catalysis
JF - Topics in Catalysis
SN - 1022-5528
IS - 1-4
ER -