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First-principles predictions of potential hydrogen storage materials: Novel sandwich-type ethylene dimetallocene complexes
Affiliation:1. Institute of Modern Physics, Northwest University, Xi''an 710069, People''s Republic of China;2. The Key Laboratory of Biomedical Information Engineering of the Ministry of Education, School of Life Science and Technology, Xi''an Jiaotong University, Xi''an 710049, People''s Republic of China;1. Department of Civil and Environmental Engineering, University of Western Ontario, 1151 Richmond st., London, Ontario N6A 5B9, Canada;2. Department of Chemical and Biochemical Engineering, University of Western Ontario, London, Ontario N6A 5B9, Canada;3. Department of Civil and Environmental Engineering, University of Waterloo, Waterloo, Ontario N2L 3G1, Canada;1. Downstream Technology Division, CRAUN Research Sdn Bhd, 93055 Kuching, Sarawak, Malaysia;2. Department of Chemical and Process Engineering, Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia, 43600 Bangi, Malaysia;3. Fuel Cell Institute, Universiti Kebangsaan Malaysia, 43600 Bangi, Malaysia;1. Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China;2. Thin Film Centre, Scottish Universities Physics Alliance (SUPA), University of West of Scotland, Paisley PA1 2BE, UK;1. Institute of Microelectronics, Department of Electrical Engineering, National Cheng-Kung University, 1 University Road, Tainan 70101, Taiwan, ROC;2. Department of Chemical Engineering, National Cheng-Kung University, No. 1, University Road, Tainan 70101, Taiwan, ROC;1. Univ. Bordeaux, IMS, UMR 5218, Talence 33400, France;2. Andra, Châtenay-Malabry 92298, France
Abstract:The hydrogen storage capacities of a sandwich-type ethylene dimetallocene complex (Cp2Ti2C2H4) are studied using first-principles calculations. It is found that the TiC2H4Ti molecule can intercalate into the two cyclopentadienyl (Cp) rings and form a stable sandwich-type complex. Each Ti atom can adsorb a maximum of three H2 molecules, which corresponds to a gravimetric storage capacity of 4.73 wt%. This hydrogen storage capacity is close to the 2015 target of 5.5% set by the US Department of Energy (DOE) in 2009. Furthermore, the Cp2Ti2C2H4 molecule proposed in this paper is favorable for both adsorption and desorption of hydrogen molecules at room temperature and ambient pressure because its average binding energy of 0.34 eV/H2.
Keywords:First-principles prediction  Hydrogen storage  Sandwich-type complex  Kubas–Dewar interaction
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