Density　functional　theory　(DFT)　were　performed　to　investigate　the　electronic　properties　and　electrochemical　performance　of　two-dimensional　TiVC　and　TiVCT2　(T　=　O,　F,　OH)　as　lithium-ion　anode　materials.　Two　types　of　TiVC　and　TiVCT2　(T　=　O,　F,　OH)　structures,　which　are　ordered　double-metal　(O-type)　and　solid-solution　metal　(S-type),　were　investigated　in　the　present　study.　The　DOS　results　reveal　that　all　the　TiVC　and　TiVCT2　in　the　most　favorable　configurations　exhibit　metallic　character　for　two　types.　The　lowest　diffusion　barriers　are　0.027　eV　and　0.040　eV　on　two　different　sides　of　O-TiVC　in　this　work,　which　can　provide　faster　charge　and　discharge　rates.　In　the　aspect　of　storage　capacities,　the　maximum　theoretical　capacity　among　these　monolayers　is　483　mAh　g−1　(for　O-TiVC),　and　TiVC　terminated　with　-O　group　exhibit　relatively　high　theoretical　capacity　in　O-　and　S-types　(375　mAh　g−1).　However,　the　capacity　will　decrease　significantly　when　terminated　with　-F　and　–OH　groups　on　the　interface.　Our　calculations　suggest　that　O-TiVC,　O-TiVCO2　and　S-TiVCO2　are　suitable　for　lithium-ion　batteries.　©　2021　Elsevier　B.V.