Variation in the interface strength of silicon with surface engineered Ti3C2 MXenes
Literature Information
Vidushi Sharma, Dibakar Datta
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 Ti3C2Tx MXenes are determined as the MXene surface functional groups (Tx) are changed using first principles calculations. Si is interfaced with three Ti3C2 MXene substrates having surface −OH, −OH and −O mixed, and −F functional groups. Density functional theory (DFT) results reveal that completely hydroxylated Ti3C2 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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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