Nickel-rich　ternary　layered　cathodes　for　lithium-ion　batteries　are　promising　and　widely　used　materials,　with　high　energy　density　and　discharge　capacity.　However,　nickel-rich　cathodes　present　serious　mixing　and　structural　instability.　At　present,　doping　is　one　of　the　most　effective　modification　methods.　We　studied　the　modification　of　high-valence　elements　Nb5+　and　V5+　doped　in　LiNi0.89Co0.055Mn0.055O2　(NCM911)　through　first-principles　calculation　and　analyzed　the　structure　and　electrochemical　mechanism　of　the　material　at　the　atomic　level.　It　was　found　that　the　electrochemical　performance　of　the　doped　material　was　improved.　The　dopants　effectively　shortened　the　bandgap　of　the　material　and　inhibited　the　formation　of　oxygen　vacancies.　In　addition,　through　the　calculation　of　Li+　diffusion　paths,　V　doping　more　efficiently　reduced　the　diffusion　barrier　of　Li+　[~15%　decrease　in　oxygen　dumbbell　hop　(ODH)　path　and　~40%　decrease　in　tetrahedral　site　hop　(TSH)　path],　which　is　conducive　to　the　diffusion　of　Li+.　This　theoretical　study　provides　insights　into　the　dopants　of　high-valence　transition　metals　and　is　a　necessary　complement　to　experimental　research.　©　2023,　The　Minerals,　Metals　&　Materials　Society.