biostudies-literatureUnknown9(10)Cottom JThe formation of metallic dendrites during battery cycling is a persistent challenge for alkali metal-ion batteries, reducing cycle life and posing safety risks. Although surface defects are often implicated in inhomogeneous metal nucleation, the atomic-scale mechanisms by which they promote metal clustering and subsequent dendrite formation remain poorly understood. Here, we use first-principles calculations to investigate how carbon monovacancies (V_C) influence the clustering behaviour of alkali metals (Li, Na, and K) on graphene - a common basal-plane motif in graphite, hard carbons, and graphene-based anodes. Clusters of Li, Na, and K of varying size (M _<i>n</i> for <i>n</i> ∈ {1-12}) are characterised on pristine and defective graphene to understand their stabiliSustainable energy & fuels2813-2826https://www.ebi.ac.uk/biostudies/studies/S-EPMC12013468biostudies-literatureVacancy enhanced Li, Na, and K clustering on graphene.PMC12013468Cai QOlsson ECottom JfalseVacancy enhanced Li, Na, and K clustering on graphene.The formation of metallic dendrites during battery cycling is a persistent challenge for alkali metal-ion batteries, reducing cycle life and posing safety risks. Although surface defects are often implicated in inhomogeneous metal nucleation, the atomic-scale mechanisms by which they promote metal clustering and subsequent dendrite formation remain poorly understood. Here, we use first-principles calculations to investigate how carbon monovacancies (V_C) influence the clustering behaviour of alkali metals (Li, Na, and K) on graphene - a common basal-plane motif in graphite, hard carbons, and graphene-based anodes. Clusters of Li, Na, and K of varying size (M _<i>n</i> for <i>n</i> ∈ {1-12}) are characterised on pristine and defective graphene to understand their stabili2025-01-01T00:00:00Z2025 May2026-06-04T14:49:19.639Z2026-05-10T03:11:33.525ZS-EPMC120134684027678310.1039/d5se00130g