Effect of metal atom substitutions in Li based hydrides for hydrogen storage |
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| Affiliation: | 1. Univ Ouargla, Fac. des Sciences Appliquées, Département de Génie des Procédés, Ouargla, 30 000, Algeria;2. Univ Ouargla, Fac. des Mathématiques et des Sciences de La Matière, Lab. Développement des énergies Nouvelles et Renouvelables Dans Les Zones Arides et Sahariennes, Ouargla, 30 000, Algeria;1. Hubei Engineering & Technology Research Center for Functional Materials from Biomass, School of Chemistry and Material Science, Hubei Engineering University, Xiaogan, Hubei, 432000, China;2. Hubei Collaborative Innovation Center for Biomass Conversion and Utilization, Hubei Engineering University, Xiaogan, Hubei, 432000, China;3. Department of Fashion & Design, Lee-Ming Institute of Technology, New Taipei City, 243, Taiwan;1. Key Laboratory of Deep Oil and Gas, China University of Petroleum (East China), Qingdao, 266580, China;2. School of Geosciences, China University of Petroleum (East China), Qingdao, 266580, China;3. State Key Laboratory of Petroleum Resources and Prospecting, China University of Petroleum, Beijing, 102249, China;1. Key Laboratory of Integrated Exploitation of Baiyun Obo Multi-Metal Resources, Inner Mongolia University of Science and Technology, Baotou, 014010, China;2. Department of Functional Material Research, Central Iron and Steel Research Institute, Beijing, 100081, China;3. Weishan Cisri-Rare Earth Materials Co., Ltd., Jining, 277600, China;1. School of Environment and Energy, South China University of Technology, Guangzhou, 510006, PR China;2. School of Chemical Engineering and Resource Recycling, Wuzhou University, Wuzhou, 543002, PR China;1. División de Ciencias Ambientales, Instituto Potosino de Investigación Científica y Tecnológica (IPICYT), Camino a La Presa San José 2055, Col. Lomas 4a. Sección, San Luis Potosí, SLP, 78216, Mexico;2. Facultad de Ciencias Químicas, Universidad Autónoma de San Luis Potosí, Av. Manual Nava 6, San Luis Potosí, 78210, Mexico;3. Laboratory for Research on Advanced Processes for Water Treatment, Engineering Institute, Campus Juriquilla, Universidad Nacional Autónoma de México (UNAM), Blvd. Juriquilla 3001, Querétaro, 76230, Mexico |
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| Abstract: | By using density functional theory and the full-potential linearised augmented plane wave method, the effect of alkali (AM) and transition metal (TM) atom substitutions in Li based hydrides (Li7XH8 X (AM) = Na, K, Rb and X (TM) = Ti, V, Cr) was investigated, by studying their formation energies and electron properties, aiming at improving hydrogen storage performance. The calculated formation energy values indicate that there is a gradual degradation in stability due to alkali substitutions from Na to Rb and to transition metal substitutions from Ti to Cr in Li7XH8. The found degradations of stability in Li7XH8 were better compared concomitantly with corresponding gravimetric hydrogen storage variations. The less stable phase with least variation in gravimetric hydrogen storage was found to be Li7CrH8 among all alkali and transition metal atom substitutions. The density of states and the electron density support our observations. |
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| Keywords: | Formation energy Hydrogen storage Density functional theory Full potential Gravimetric hydrogen storage DOS analysis |
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