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Current advancements in battery technologies require electrodes to combinehigh-performance active material such as Silicon (Si) with two-dimensionalmaterials such as transition metal carbides (MXenes) for prolonged cyclestability and enhanced electrochemical performance. More so, it is theinterface between these materials, which is the nexus for their applicatorysuccess. Herein, the interface strength variations between amorphous Si andTi3C2Tx MXene are determined as the MXene surface functional groups (Tx) arechanged using first principle calculations. Si is interfaced with three Ti3C2MXene substrates having surface -OH, -OH and -O mixed, and -F functionalgroups. Density functional theory (DFT) results reveal that completelyhydroxylated Ti3C2 has the highest interface strength of 0.6 J/m2 withamorphous Si. This interface strength value drops as the proportion of surface-O and -F groups increases. Additional analysis of electron redistribution andcharge separation across the interface is provided for a complete understandingof underlying physico-chemical factors affecting the surface chemistry andresultant interface strength values. The presented comprehensive analysis ofthe interface aims to develop sophisticated MXene based electrodes by theirtargeted surface engineering.

Variation in interface strength of Silicon with surface engineered Ti3C2 MXenes