First principle investigation on hydrogen solid storage in Zr1-xNbxNiH3 (x = 0 and 0.1)期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

First principle investigation on hydrogen solid storage in Zr1-xNbxNiH3 (x = 0 and 0.1)

Affiliation:	1. Laboratoire des Sciences de l’Ingénieur pour l’Energie, Ecole Nationale des Sciences, Appliquées d’El Jadida, BP 1166, EL, Jadida Plateau, 24002, Morocco;2. Institut Néel, CNRS et Université Grenoble Alpes, BP 166, 38042 Grenoble, France;3. Université Paris Est, ICMPE (UMR 7182), CNRS, UPEC, F-94320, Thiais, France;4. Advanced Laser Light Source, Centre Energie Matériaux Télécommunications, Institut National de la Recherche Scientifique, Varennes, Québec, J3X 1S2, Canada;5. Mining and Materials Engineering, McGill University, Montreal, Québec, H3A 2K6, Canada;6. University of Grenoble, SIMAP-EPM, BP 75, 38402, Saint Martin d''Heres Cedex, France;7. LEPMI UMR 5279, Grenoble INP, Université Grenoble Alpes, BP 75, 38402, Saint-Martin d''Hères Cedex, France;1. Science and Technology on Surface Physics and Chemistry Laboratory, P.O.Box 718-35, Mianyang 621907, PR China;2. College of Nuclear Science and Technology, University of Science and Technology of China, Hefei 230031, PR China;1. Product Development Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;2. Fuel Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;3. Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;4. Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400 085, India;1. Product Development Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;2. Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;3. Radiochemistry & Isotope Group, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;1. School of Mathematics and Physics, Anhui Jianzhu University, Hefei, 230601, PR China;2. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei, 230031, PR China;3. College of Science, Zhongyuan University of Technology, Zhengzhou, 450007, PR China;4. Shchool of Environmental and Energy Engineering, Key Laboratory of Anhui Province of Water Pollution Control and Wastewater Reuse, Anhui Jianzhu University, HeFei, China;1. Product Development Section, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;2. Department of Chemistry, Indian Institute of Science Education and Research (IISER), Pune 411008, India;3. Department of Physics and Centre for Energy Science, IISER, Pune 411008, India;4. Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;5. Fuel Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400 085, India;1. Department of Electric and Energy, Ahi Evran University, Kirsehir, 40100, Turkey;2. Department of Physics, Middle East Technical University, 06800, Ankara, Turkey;3. Department of Machinery and Metal Technology, Ahi Evran University, Kirsehir, 40100, Turkey;4. Department of Physics, Karamanoglu Mehmetbey University, Karaman, 70100, Turkey;5. Department of Electrical and Electronics Engineering, Atilim University, 06836, Ankara, Turkey

Abstract:	We study hydrogen storage properties of Nb doped ZrNiH₃ using the first-principles calculations based on density functional theory (DFT). To achieve such calculations, we used full potential linearized augmented plane waves (FP-LAPW) method implanted in WIEN2K code. Total energy and density of states (DOS) are computed for Zr_1-xNb_xNiH₃ (x = 0 and 0.1). It turns out that substituting 10% of zirconium by niobium in ZrNiH₃ matrix involves a destabilization of the system. This destabilization is induced by the formation of a new hybridization between niobium and hydrogen atoms. Furthermore, the thermodynamic stability in terms of its energy of formation, as well as the capacity of the material to store hydrogen are discussed. Noteworthy that from FP-LAPW we report that Nb doped ZrNiH₃ lower the desorption temperature to 305.77 K without significant reduction of the hydrogen storage capacity. This lowering of the temperature desorption makes the material very useful for hydrogen storage in solids.

Keywords:	First-principles study FP-LAPW Hydrogen storage Energy of formation Desorption temperature
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