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Sodium-titanate \ce{Na2Ti3O7} (NTO) is regarded as a highly promising anodematerial with a very low voltage for Na-ion batteries and capacitors, butsuffered from relatively low specific capacity and poor electron conductivity.Here we report a first-principles study of electrochemical properties of NTOand its vanadium-modified compounds, \ce{Na2Ti2VO7} and \ce{Na2TiV2O7} (NTVO),offering an insight into their detailed working mechanism and an evidence ofenhancing anode performance by Ti/V cation exchange. Our calculations revealthat the specific capacity can increase from 177 mAh g$^{-1}$ in NTO to over280 mAh g$^{-1}$ in NTVO when using \ce{NaTi_{3-$x$}V_{$x$}O7} ($x$ = 1, 2) asa starting material for Na insertion due to higher oxidation state of\ce{V^{+5}}, together with lower voltages and small volume expansion ratesbelow 3\%. With Ti/V exchange, we obtain slightly higher activation energiesfor Na ion migrations along the two different pathways, but find an obviousimprovement of electronic transport in NTVO.

Influence of Ti/V Cation-Exchange in Na$_2$Ti$_3$O$_7$ on Na-Ion Negative Electrode Performance: an Insight from First-Principles Study