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Title: Variation in the interface strength of silicon with surface engineered Ti 3 C 2 MXenes
Current advancements in battery technologies require electrodes to combine high-performance active materials such as Silicon (Si) with two-dimensional materials such as transition metal carbides (MXenes) for prolonged cycle stability and enhanced electrochemical performance. More so, it is the interface between these materials, which is the nexus for their applicatory success. Herein, the interface strength variations between amorphous Si and Ti 3 C 2 T x MXenes are determined as the MXene surface functional groups ( T x ) are changed using first principles calculations. Si is interfaced with three Ti 3 C 2 MXene substrates having surface −OH, −OH and −O mixed, and −F functional groups. Density functional theory (DFT) results reveal that completely hydroxylated Ti 3 C 2 has the highest interface strength of 0.6 J m −2 with amorphous Si. This interface strength value drops as the proportion of surface −O and −F groups increases. Additional analysis of electron redistribution and charge separation across the interface is provided for a complete understanding of underlying physico-chemical factors affecting the surface chemistry and resultant interface strength values. The presented comprehensive analysis of the interface aims to develop sophisticated MXene based electrodes by their targeted surface engineering.  more » « less
Award ID(s):
1911900
NSF-PAR ID:
10217359
Author(s) / Creator(s):
;
Date Published:
Journal Name:
Physical Chemistry Chemical Physics
Volume:
23
Issue:
9
ISSN:
1463-9076
Page Range / eLocation ID:
5540 to 5550
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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