Yi Xiao
Technische Universität Darmstadt
CatalysisIonic bondingPhosphoreneLithiumRedox
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Publications 2
#1Yi Xiao (Technische Universität Darmstadt)H-Index: 1
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Abstract Two dimensional MXene are attracting increasing interests as electrode materials for metal ion batteries (MIBs) because metal ions can diffuse in a 2D lattice surface. In this work, first-principles calculations were carried out to investigate the adsorption performance of monolayer Mo2CrC2 for Li, Na, and K. The results show strong storage ability for various metal cations. There are three layers of Li, two layers of Na, one layer of K, and four layers of Mg on both sides of the monola...
#1Yi Xiao (Technische Universität Darmstadt)H-Index: 1
#2Jianrong Wang (Yangtze University)H-Index: 1
Last. Weibin Zhang (Yangtze University)H-Index: 10
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Abstract The performance of pristine and nitrogen-doped blue phosphorus (blue P) as a catalytic material has been investigated as a promising cathode in Li-air batteries. Beside the oxygen reduction reaction (ORR) mechanism with ionic lithium on the blue P surface, it is also important to consider the nucleated mechanisms that underlie the ionic lithium and oxygen at the profile site in pristine and nitrogen-doped blue P, as revealed by density functional theory (DFT) calculations. It is observe...