Hydrogen storage capacity of Al,Ca, Mg,Ni, and Zn decorated phosphorus-doped graphene: Insight from theoretical calculations |
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| Affiliation: | 1. Computational and Bio-Simulation Research Group, University of Calabar, Calabar, Nigeria;2. Department of Pure and Applied Chemistry, Faculty of Physical Sciences, University of Calabar, Calabar, Nigeria;3. Department of Chemistry, Centre for Catalysis, University of Florida, Gainesville, USA;4. School of Chemistry, University of St. Andrews, Scotland, UK;1. School of Electrical and Information, Jilin Engineering Normal University, Changchun, 130052, China;2. School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun, 130022, China;3. School of Metallurgy, Northeastern University, Shenyang, 110819, China;1. Laboratory of Environmental Process Engineering, Department of Chemical Engineering, Faculty of Process Engineering, University Constantine 3 Salah Boubnider, P.O. Box 72, 25000 Constantine, Algeria;2. Chemical Engineering Department, College of Engineering, King Saud University, P.O. Box 800, 11421 Riyadh, Saudi Arabia;3. National Institute of Advanced Industrial Science and Technology (AIST), 4-205 Sakurazaka, Moriyama-ku, Nagoya 463-8560, Japan;4. School of Chemistry, University of Melbourne, Parkville, Victoria 3010, Australia;1. School of Metallurgy, Northeastern University, Shenyang 110819, China;2. College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China;1. Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, and the School of Chemical and Material Science, Shanxi Normal University, Taiyuan, 030031, China;1. GRIMAT Engineering Institute Co., Ltd., Beijing 101407, China;2. GRINM Group Co., Ltd., National Engineering Research Center of Nonferrous Metals Materials and Products for New Energy, Beijing 100088, China;3. Department of Functional Material Research, Central Iron and Steel Research Institute, Beijing 100081, China;4. State Key Laboratory of Advanced Special Steels & Shanghai Key Laboratory of Advanced Ferrometallurgy, School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China |
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| Abstract: | In this work, adsorption of molecular hydrogen on five different metals: Aluminum, Calcium, Magnesium, Nickel and Zinc decorated phosphorus-doped graphene have been investigated using density functional theory (DFT) computation at the PBE0-D3BJ/def2svp method. From literature reviews, phosphorus doped graphene are potential candidates for hydrogen storage. Herein, theoretical investigation on the changes in structural and electronic properties of the studied materials was conducted. Natural bond orbital (NBO) analysis was employed to study the intermolecular and intra-molecular interactions arising from chemical bonds in the studied systems. In addition, the density of states (DOS) plots shows notable individual orbital contribution and hybridization between the decorated metals and the phosphorus-doped graphene which is also responsible for the adsorption of hydrogen. Based on the frontier molecular orbital analysis, results indicates that Al and Ni surfaces possess excellent structural and electronic properties with lower values of chemical hardness and ionization with adsorption energy values of 1.924eV and 1.236eV obtained for both surfaces potential indicating better conductivity and excellent H2 adsorption potential. The obtained results shows the suitability of the Al and Ni decorated phosphorus-doped graphene for hydrogen storage. |
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| Keywords: | Graphene Phosphorus-doped Decoration Hydrogen storage DFT |
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