caa a22 4500 606181261 CHVBK 20210128100810.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s10876-014-0791-4 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0791-4 Adsorption and Dissociation of H2 on B n and MgB n ( n =2-7) Clusters: A DFT Investigation [Elektronische Daten] [Yang-Yang Wu, Si-Yu Xu, Feng-Qi Zhao, Xue-Hai Ju] Density functional theory at the B3LYP/6-311++G(d,p) level was used to study the adsorption and dissociation property of a single H2 molecule on MgB n (n=2-7) clusters. The hydrogenated structures with lowest-energy of different cluster sizes demonstrate that H atoms prefer to bind with the terminated B atoms with small coordination number by single bond. The structural and electronic stabilities of the hydrogenated clusters were investigated via analyzing the average binding energy, fragmentation energy, second-order energy difference, vertical ionization potential, vertical electron affinity and HOMO-LUMO gap energy. We also explored the feasibility of hydrogenation on B n and MgB n clusters from the viewpoints of thermodynamics and kinetics. The results demonstrate that the adsorption and dissociation of H2 on the MgB n clusters vary with cluster sizes. H2 tends to adsorb on the planar boron clusters rather than on three-dimensional boron clusters. Mg doping on B4 can improve the H2 storage both in the terms of thermodynamics and kinetic. Moreover, a new bonding way of H2 with boron clusters was found. Our work provided valuable information for the future boron-based H2 storage nano-materials. Springer Science+Business Media New York, 2014 Adsorption and dissociation nationallicence H2 molecule nationallicence MgB n cluster nationallicence B n cluster nationallicence Density functional theory nationallicence Wu Yang-Yang Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, People's Republic of China aut Xu Si-Yu Laboratory of Science and Technology on Combustion and Explosion, Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut Zhao Feng-Qi Laboratory of Science and Technology on Combustion and Explosion, Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut Ju Xue-Hai Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, People's Republic of China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 983-999 1040-7278 26:3<983 2015 26 10876 https://doi.org/10.1007/s10876-014-0791-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0791-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wu Yang-Yang Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, People's Republic of China aut NATIONALLICENCE 700 1- Xu Si-Yu Laboratory of Science and Technology on Combustion and Explosion, Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut NATIONALLICENCE 700 1- Zhao Feng-Qi Laboratory of Science and Technology on Combustion and Explosion, Xi'an Modern Chemistry Research Institute, 710065, Xi'an, People's Republic of China aut NATIONALLICENCE 700 1- Ju Xue-Hai Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical Engineering, Nanjing University of Science and Technology, 210094, Nanjing, People's Republic of China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/3(2015-05-01), 983-999 1040-7278 26:3<983 2015 26 10876