Structures and hydrogen storage properties of AeVH3 (Ae = Be,Mg, Ca,Sr) perovskite hydrides by DFT calculations |
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| Affiliation: | 1. Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan;2. Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia;3. Centre for Innovative Material Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Punjab, Pakistan;4. Institute of Chemical and Environmental Engineering, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, 64200, Pakistan;5. Department of Physics, Division of Science and Technology, University of Education, Lahore, 54770, Pakistan;6. Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia;7. Physics Department, Faculty of Science, Zagazig University, Zagazig, Egypt;8. Department of Mechanical Engineering, College of Engineering, Prince Sattam Bin Abdulaziz University, Al Kharj, Saudi Arabia;9. Physics Department, College of Science, Jouf University, P.O. Box: 2014, Sakaka, Saudi Arabia;1. Department of Chemical Engineering, Federal University of São Carlos (DEQ-UFSCar), São Carlos, Brazil;2. Chemistry Institute, Federal University of Goiás (IQ-UFG), Goiânia, Brazil;3. São Carlos Institute of Chemistry, University of São Paulo (IQSC-USP), São Carlos, Brazil;1. School of Electronic Engineering, Nanjing Xiao Zhuang University, 211171 Nanjing, China;2. Jiangsu Provincial Key Laboratory of Solar Energy Science and Technology/Energy Storage Joint Research Center, School of Energy and Environment, Southeast University, No.2 Si Pai Lou, Nanjing 210096, China;3. Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O.Box 84428, Riyadh 11671, Saudi Arabia;4. School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, Hubei Province, China;5. Clean Energy Research Lab, Department of Physics, COMSATS University Islamabad Lahore Campus, China;1. School of Electronic Engineering, Nanjing Xiao Zhuang University, 211171 Nanjing, China;2. Jiangsu Provincial Key Laboratory of Solar Energy Science and Technology/Energy Storage joint Research Center, School of Energy and Environment, Southeast University, No.2 Si Pai Lou, Nanjing 210096, China;3. Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O.Box 84428, Riyadh 11671, Saudi Arabia;4. Guangdong Provincial Key Laboratory of Micro/Nano Optomechatronic Engineering, College of Mechatronics and Control Engineering, Shenzhen University, Shenzhen 518060, China;5. International Collaborative Laboratory of 2D Materials for Optoelectronics Science and Technology of Ministry of Education, Institute of Microscale Optoelectronics, Shenzhen University, Shenzhen 518060, China;6. School of Electrical Engineering and Automation, Wuhan University, Wuhan 430072, Hubei Province, China;1. Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, Pakistan;2. Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia;3. Centre for Innovative Material Research, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan 64200, Pakistan;4. Department of Physics, Division of Science and Technology, University of Education, Lahore 54770, Pakistan;5. Research Center for Advanced Materials Science (RCAMS), King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia;6. Physics Department, Faculty of Science, King Khalid University, P. O. Box 9004, Abha, Saudi Arabia;7. Department of Physics, College of Science, Jouf University, Al-Jouf, Sakaka, P.O. Box 2014, Saudi Arabia;1. Institute of Physics, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Punjab, Pakistan;2. Center for Innovative Material Research, Khawaja Fareed University of Engineering and Information Technology Rahim Yar Khan, Rahim Yar Khan 64200, Pakistan;3. Department of Physics, College of Science, Princess Nourah bint Abdulrahman University, P.O. Box 84428, Riyadh 11671, Saudi Arabia;4. Institute of Chemical and Environment Engineering, Khwaja Fareed University of Engineering and Information Technology, Rahim Yar Khan, Punjab, Pakistan;5. Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia;6. Physics Department, Faculty of Science, Zagazig University, Zagazig, Egypt;7. Department of Mechanical Engineering, College of Engineering, Prince Sattam Bin Abdulaziz University, Al Kharj, Saudi Arabia;8. Physics Department, College of Science, Jouf University, P.O. Box: 2014, Sakaka, Saudi Arabia;1. Department of Electronic Engineering, Nanjing Vocational Institute of Mechatronic Technology, Nanjing, 211306, PR China;2. School of Physics, Electronics and Intelligent Manufacturing, Huaihua University, Huaihua 418000, China;3. Energy Storage Joint Research Centre, School of Energy and Environment, Southeast University, No.2 Si Pai Lou, Nanjing, 210096, PR China;4. Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, P.O. Box 84428, Riyadh, 11671, Saudi Arabia;5. College of Electronics and Information Engineering, Shenzhen University, Guangdong Province, 518000, China;6. Clean Energy Research Lab, Department of Physics COMSATS University Islamabad, Lahore campus, 5400, Lahore, Pakistan;7. College of Electronic Engineering, Nanjing Xiaozhuang University, Nanjing, 211171, PR China |
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| Abstract: | The capability of hydrogen to be an energy source has made the hydrogen storage as one of the most investigated research fields during the recent years, and novel perovskite materials have become the current focus for hydrogen storage applications. Here we study the AeVH3 (Ae = Be, Mg, Ca, Sr) perovskite-type hydrides to explorer their potential for hydrogen storage applications using the density functional theory (DFT) implemented CASTEP code along with exchange correlation potential. The study examines the electronic structure, optical properties, elastic features and mechanical stability of the materials. The crystal structure of AeVH3 compounds is found to be cubic with lattice constant as 3.66, 3.48, 3.76 and 3.83 for Ae = Be, Mg, Ca and Sr compounds, respectively. The calculated electronic structures of these compounds show ionic bonding and no energy bandgap. The mechanical characteristics of compounds are also investigated as to meet the Born stability criterion, these compounds should be mechanically stable. The Cauchy pressure and Pugh criteria revealed that these materials have a brittle character and rather hard. In low energy range, all optical properties are found to be suitable as needed for storing the hydrogen. Furthermore, the gravimetric ratios suggested that all the compounds are suitable for hydrogen storage as a fuel for a longer time and may provide remarkable contributions in diversity of power and transportation applications. |
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| Keywords: | Perovskite Hydrides First principle calculations Mechanical stability Hydrogen storage |
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