Study of Li Adsorption on Graphdiyne Using Hybrid DFT Calculations

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Promising applications of graphdiyne have often been initiated by theoretical predictions especially using DFT known as the most powerful first-principles electronic structure calculation method. However, there is no systematic study on the reliability of DFT for the prediction of the electronic properties of the graphdiyne. Here, we performed a study of Li adsorption on the graphdiyne using hybrid DFT with LC-omega PBE and compared the results with those of PBE, because accurate prediction of the Li adsorption is important for performance as a Li storage that was first theoretically suggested and then experimentally realized. Our results show that PBE overestimates the adsorption energy inside a pore and the barrier height at the transition state of in-plane diffusion compared to the those of LC-omega PBE. In particular, LC-omega PBE predicted almost barrier-less in-plane diffusion of Li on the graphdiyne because of the presence of both in-plane and out-of-plane pi orbitals. Also, LC-omega PBE favors a high spin state due to the exact exchange energy when several Li atoms are adsorbed on the graphdiyne, whereas PBE favors a low spin state. Thus, the use of the hybrid DFT is critical for reliable predictions on the electronic properties of the graphdiyne.
Publisher
AMER CHEMICAL SOC
Issue Date
2019-01
Language
English
Article Type
Article
Citation

ACS APPLIED MATERIALS & INTERFACES, v.11, no.3, pp.2677 - 2683

ISSN
1944-8244
DOI
10.1021/acsami.8b03482
URI
http://hdl.handle.net/10203/250502
Appears in Collection
CH-Journal Papers(저널논문)
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