TY - JOUR
T1 - Theoretical understanding for anchoring effect of MOFs for lithium-sulfur batteries
AU - Li, Cheng
AU - Zhang, Xiaofei
AU - Zhang, Qi
AU - Xiao, Yuhong
AU - Fu, Yiyi
AU - Tan, Hark Hoe
AU - Liu, Jiaqin
AU - Wu, Yucheng
N1 - Publisher Copyright:
© 2020 Elsevier B.V.
PY - 2021/2
Y1 - 2021/2
N2 - Metal organic framework materials (MOFs) ZIF-8, ZIF-67 and MOF-5 have been widely used to solve the shuttle effect of lithium-sulfur batteries based on the great anchoring effect. Elucidating the anchoring effect has important implications for the MOFs design. The first-principles calculation shows that the adsorption of polysulfides intermediates occurs through the Li-heteroatom (N/O) bonding with the capacity order of MOF-5 > ZIF-8 > ZIF-67. The electronegativity of Zn in ZIF-8 is lower than that of Co in ZIF-67, leading to a higher charge density of N atoms in the ligand, which results in greater adsorption. The electronegativity of O in the ligand of MOF-5 is higher than that of N in ZIF-8, which contributes to closer Li-O interaction. Besides, MOF-5 provides enough space for both Li atoms to bond with O atoms of the ligand. Accordingly, MOFs with low electronegativity metal center, high electronegativity ligand heteroatom, and sufficient ligand framework space would have great anchoring effect.
AB - Metal organic framework materials (MOFs) ZIF-8, ZIF-67 and MOF-5 have been widely used to solve the shuttle effect of lithium-sulfur batteries based on the great anchoring effect. Elucidating the anchoring effect has important implications for the MOFs design. The first-principles calculation shows that the adsorption of polysulfides intermediates occurs through the Li-heteroatom (N/O) bonding with the capacity order of MOF-5 > ZIF-8 > ZIF-67. The electronegativity of Zn in ZIF-8 is lower than that of Co in ZIF-67, leading to a higher charge density of N atoms in the ligand, which results in greater adsorption. The electronegativity of O in the ligand of MOF-5 is higher than that of N in ZIF-8, which contributes to closer Li-O interaction. Besides, MOF-5 provides enough space for both Li atoms to bond with O atoms of the ligand. Accordingly, MOFs with low electronegativity metal center, high electronegativity ligand heteroatom, and sufficient ligand framework space would have great anchoring effect.
KW - Anchoring effect
KW - Lithium-sulfur batteries
KW - MOFs
KW - The first-principles calculation
UR - http://www.scopus.com/inward/record.url?scp=85097738897&partnerID=8YFLogxK
U2 - 10.1016/j.comptc.2020.113110
DO - 10.1016/j.comptc.2020.113110
M3 - Article
SN - 2210-271X
VL - 1196
JO - Computational and Theoretical Chemistry
JF - Computational and Theoretical Chemistry
M1 - 113110
ER -