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
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera