First-principles study on the dehydrogenation of Li_4BN_3H_(10) modified by Co

摘要

The dehydrogenation of Li4BN3H10 modified by Co is investigated by first-principles calculations using GGA-PW91 method within CASTEP. The calculation results show that Co modification may result in favorable H-desorption of Li4BN3H10 by reducing the hydrogen dissociation energy, due to the weaker BeH and NeH interactions, the formation of CoeB bond and the appearance of semiconducting nature in Li4BN3H10 -Co. In addition, the BeN bond formed upon energetically favorable dehydrogenation may favor for Li4BN3H10 dehydrogenation. Although Co is a good catalyst for Li4BN3H10 dehydrogenation, Co doping in Li4BN3H10 bulk is energetically unfavorable with the occupation energy of 3.818 eV. The energy cost for Co dopant should be reduced for Co-doped Li4BN3H10 application. (C) 2021 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.