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Adsorption and diffusion of alkali‐atoms (Li, Na, and K) on BeN dual doped graphene
Author(s) -
Ullah Saif,
Denis Pablo A.,
Sato Fernando
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25900
Subject(s) - alkali metal , graphene , anode , doping , adsorption , diffusion , lithium (medication) , chemistry , materials science , nanotechnology , physics , thermodynamics , organic chemistry , optoelectronics , electrode , medicine , endocrinology
We employ first‐principles DFT calculations to explore the potential use of BeN dual doped graphene (DDG) as an anode material for alkali‐based batteries. The introduction of BeN in graphene raise the adsorption of Li, Na, and K by 1.37 eV (2.23 times), 1.23 eV (2.83 times), and 1.14 eV (2.14 times), respectively. Furthermore, BeN DDG offers a modest energy barrier for alkali atoms studied. Moreover, the alkali atoms have good chemistry with Be and the interaction strength decreases during the migration toward N. Most importantly, the exceptional storage capacity of BeN DDG for Li (~2255 mAh/g), Na (~996 mAh/g), and K (~747 mAh/g) makes it a highly desirable anode material. Additionally, the average open circuit voltage offered for Li (0.66 V), Na (0.33 V), and (K = 1.10 V) is found to be in excellent range. All these outstanding properties provide the possibility of using BeN DDG in future alkali‐based batteries.