Hydrogen storage by spillover on Ni4 cluster embedded in three vacancy graphene. A DFT and dynamics study

被引：9

作者：

Ambrusi R.E. ^{[1
,3
]}

Orazi V. ^{[1
,2
]}

Marchetti J.M. ^{[4
]}

Juan A. ^{[1
,3
]}

Pronsato M.E. ^{[1
,3
]}

机构：

[1] Instituto de Física del Sur (IFISUR), CONICET, Av. L. N. Alem 1253, Bahía Blanca

[2] Departamento de Ingeniería Eléctrica y Computadoras, Universidad Nacional del Sur (UNS), Av. L. N. Alem 1253, Bahía Blanca

[3] Departamento de Física, Universidad Nacional del Sur (UNS), Av. L. N. Alem 1253, Bahía Blanca

[4] Faculty of Science and Technology, Norwegian University of Life Sciences, Drøbakveien 31, Ås

来源：

Journal of Physics and Chemistry of Solids | 2022年 / 167卷

关键词：

AIMD; Graphene; Hydrogen storage; Ni cluster; Vacancy defects;

D O I：

10.1016/j.jpcs.2022.110706

中图分类号：

学科分类号：

摘要：

An ab initio dynamics study was performed with the aim of understanding better the hydrogen adsorption mechanism, stability and capacity with the temperature on Ni4 cluster embedded in a three vacancy graphene substrate. Additionally, the hydrogen migration to the substrate was analyzed observing an outstanding improvement for the activation energy compared with the systems without vacancies. Moreover, a suitable reduction in the hydrogen migration energy barriers was achieved with the subsequent hydrogen adsorption of more molecules on the cluster. Consequently, in the light of these new insights hydrogen spillover on Ni4 can be highly influenced by both, vacancy defects and the saturation with hydrogen molecules. © 2022 Elsevier Ltd

引用

共 14 条

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Orazi, V
Ambrusi, R. E.
Marchetti, J. M.
Pronsato, M. E.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2020, 45 (55) : 30805 - 30817
[2] Dissociation of methane on Ni4 cluster-A DFT study
Roy, Ghanashyam
Chattopadhyay, Asoke Prasun
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 1106 : 7 - 14
[3] DFT Study of Hydrogen Storage by Spillover on Graphene with Boron Substitution
Wu, Hong-Yu
Fan, Xiaofeng
Kuo, Jer-Lai
Deng, Wei-Qiao
JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (18): : 9241 - 9249
[4] Pt4, Pd4, Ni4, and Ti4 catalyzed hydrogen spillover on penta-graphene for hydrogen storage: The first-principles and kinetic Monte Carlo study
Guo, Jing-Hua
Liu, Dan-Dan
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Liu, Hai-Ying
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INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2018, 43 (04) : 2247 - 2255
[5] Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study
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Mandeep
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STRUCTURAL CHEMISTRY, 2020, 31 (05) : 1983 - 1997
[6] Adsorption of methyl isocyanate on M4 (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study
Bharti Jogender
Rita Mandeep
Structural Chemistry, 2020, 31 : 1983 - 1997
[7] Small Pd cluster adsorbed double vacancy defect graphene sheet for hydrogen storage: A first-principles study
Sen, D.
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INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2013, 38 (07) : 3041 - 3049
[8] DFT study of Pd4 and Pd3P supported on modified graphene for hydrogen storage
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Chen, Yungui
Wu, Chaoling
International Journal of Hydrogen Energy, 2024, 50 : 659 - 669
[9] DFT study of Pd4 and Pd3P supported on modified graphene for hydrogen storage
Habibullah
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INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 50 : 659 - 669
[10] Heterogeneous single-cluster catalysts (Ni4, Fe4) supported on 2D materials (ZnO monolayer, graphene and borophene) for efficient hydrogen evolution reaction
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COMPUTATIONAL MATERIALS SCIENCE, 2025, 246

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