Chemical Physics Letters 695 (2018) 211–215 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Theoretical investigation of calcium-decorated b boron sheet for hydrogen storage Xiao Tang, Yuantong Gu, Liangzhi Kou School of Chemistry, Physics and Mechanical Engineering Faculty, Queensland University of Technology, Gardens Point Campus, QLD 4001, Brisbane, Australia article i nfo abstract Article history: From ﬁrst-principles calculations based on density functional theory, we ﬁnd that the recently synthe- Received 22 November 2017 sized b boron sheet is a perfect candidate for calcium-decoration and hydrogen storage application. In ﬁnal form 7 February 2018 In contrast to graphene where defects are required to capture Ca, the naturally formed hexagonal hollow Available online 8 February 2018 ring in b boron sheet provides the ideal site for Ca adsorption, and up to 6H molecules for each Ca atom 12 2 can be captured with a desirable binding energy of 0.2 eV/H . The gravimetric hydrogen density for Ca Keywords: decorated boron sheet can reach up to 8.92 wt%. From the electronic analysis, it is found that both the b boron sheet orbital hybridizations and polarization mechanism play signiﬁcant roles in H adsorption and storage. Calcium-decoration 2018 Elsevier
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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