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Arsenene, antimonene and bismuthene as anchoring materials for lithium‐sulfur batteries: A computational study
Author(s) -
Mao Xiaotong,
Zhu Lin,
Fu Aiping
Publication year - 2021
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.26661
Subject(s) - monolayer , anchoring , density functional theory , cathode , adsorption , lithium (medication) , diffusion , materials science , battery (electricity) , lithium–sulfur battery , chemistry , sulfur , nanotechnology , chemical physics , chemical engineering , computational chemistry , electrolyte , thermodynamics , electrode , medicine , power (physics) , physics , structural engineering , endocrinology , metallurgy , engineering
Finding effective anchoring materials for the immobilization of soluble lithium polysulfides to suppress the shuttling effect has become the key to large‐scale application of lithium‐sulfur (Li–S) batteries. In this work, the potentials of group‐VA two‐dimensional (2D) materials including arsenene, antimonene and bismuthene (As, Sb and Bi monolayers) as Li‐S battery cathode anchoring materials were systematically investigated by density functional theory (DFT) calculations. The adsorption energies of sulfur (S 8 ) and various lithium polysulfides (Li 2 S n , n = 8, 6, 4, 2, 1), as well as the diffusion energy barriers for long‐chain Li 2 S 4 and Li 2 S 6 on these three monolayers were studied in detail. The calculated moderate adsorption energies of these monolayers to all polysulfides imply that they can effectively inhibit the shuttling effect. The favorable diffusion barriers for Li 2 S 4 and Li 2 S 6 ensure the efficient diffusion of polysulfides on monolayer surface. In addition, these 2D materials can keep a balance between binding strength and the structural integrity of polysulfides. The presented merits demonstrate that As, Sb and Bi monolayers can be the promising cathode anchoring materials to improve performance of Li‐S batteries.