Theoretical study on the effect of an O vacancy on the hydrogen storage properties of the LaFeO3 (010) surface |
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| Affiliation: | 1. State Key Laboratory of Advanced Processing and Recycling of No-ferrous Metals, LanZhou University of Technology, Lanzhou 730050, China;2. School of Science, Lanzhou University of Technology, Lanzhou 730050, China;3. The School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China;1. The Biosensor and Bioelectronics Technology Centre, King Mongkut''s University of Technology North Bangkok, 10800, Thailand;2. Department of Agro-Industrial, Food and Environmental Technology, Faculty of Applied Science, King Mongkut''s University of Technology North Bangkok, 10800, Thailand;3. The Research and Technology Center for Renewable Products and Energy, King Mongkut''s University of Technology North Bangkok, Bangkok, 10800, Thailand;1. The Joint Graduate School of Energy and Environment (JGSEE), King Mongkut''s University of Technology Thonburi, Bangkok, 10140, Thailand;2. Department of Agro-Industrial, Food and Environmental Technology, Faculty of Applied Science, King Mongkut''s University of Technology North Bangkok, Bangkok, 10800, Thailand;3. The Biosensor and Bioelectronics Technology Centre, King Mongkut''s University of Technology North Bangkok, Bangkok, 10800, Thailand;1. ERE & BIC-ESAT, College of Engineering, Peking University, Beijing, 100871, China;2. Energy Innovation Software Co. Ltd., Beijing, 100094, China;3. SINOPEC Petroleum E&P Research Institute, Beijing, 100083, China;4. China University of Geosciences, Beijing, 100083, China;1. The Biosensor and Bioelectronics Technology Centre, The Research and Technology Center for Renewable Products and Energy, King Mongkut''s University of Technology North Bangkok, Bangkok, 10800, Thailand;2. Department of Agro-Industrial, Food and Environmental Technology, Faculty of Applied Science, King Mongkut''s University of Technology North Bangkok, Bangkok, 10800, Thailand;3. Key Laboratory of Development and Application of Rural Renewable Energy, Biomass Energy Technology Research Centre, Biogas Institute of Ministry of Agriculture, Chengdu, 610041, China;1. School of Civil and Engineering, Northeast Petroleum University, Daqing 163318, China;2. Heilongjiang Key Laboratory of Disaster Prevention, Mitigation and Protection Engineering, Daqing 163318, China |
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| Abstract: | Based on first-principles calculations, we investigated the hydrogen adsorption dissociation on the LaFeO3 (010) surface with an O vacancy. It was confirmed that H2 molecules have four kinds of adsorption modes on LaFeO3 (010) surfaces with an O vacancy. First, H atoms are adsorbed on O atoms to form an  OH group. Second, H atoms are adsorbed on Fe atoms to form FeH bonds. Third, two H atoms are adsorbed on the same O atom to form H2O. Fourth, two H atoms are adsorbed on the same Fe atom and it is a new type of adsorption, which does not exist in the ideal surface. The main channel of dissociative adsorption is the fourth adsorption mode of OH and FeH, where the H atoms adsorbed on the surface of Fe can be easily diffused into O atoms. Charge population analysis showed that increasing the O vacancy enhanced the interaction between FeH. In the system containing O vacancies adsorbed H atoms in the top of Fe to diffuse to the top of O need to overcome the energy barrier decreased from 0.968 eV to 0.794 eV. So the existence of an O vacancy enhances the hydrogen absorption properties of Fe atoms in LaFeO3. |
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| Keywords: | First principles O vacancy Adsorption |
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