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• W3124990126 abstract "Recent experiments indicate that the reactivity of metal surfaces changes profoundly when they are covered with two-dimensional (2D) materials. Nickel, the widespread catalyst choice for graphene (G) growth, exhibits complex surface restructuring even after the G sheet is fully grown. In particular, due to excess carbon segregation from bulk nickel to surface upon cooling, a nickel carbide (${mathrm{Ni}}_{2}mathrm{C}$) phase is detected under rotated graphene (RG) but not under epitaxial graphene (EG). Motivated by this experimental evidence, we construct different G/Ni(111) interface models accounting for the two types of G domains. Then, by applying density functional theory, we illuminate the microscopic mechanisms governing the structural changes of nickel surface induced by carbon segregation. A high concentration of subsurface carbon reduces the structural stability of Ni(111) surface and gives rise to the formation of thermodynamically advantageous ${mathrm{Ni}}_{2}mathrm{C}$ monolayer. We show the restructuring of the nickel surface under RG cover and reveal the essential role of G rotation in enabling high density of favorable C binding sites in the Ni(111) subsurface. As opposed to RG, the EG cover locks the majority of favorable C binding sites preventing the build-up of subsurface carbon density to a phase transition threshold. Therefore we confirm that the conversion of C-rich Ni surface to ${mathrm{Ni}}_{2}mathrm{C}$ takes place exclusively under RG cover, in line with the strong experimental evidence." @default.
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• W3124990126 date "2021-01-19" @default.
• W3124990126 modified "2023-09-30" @default.
• W3124990126 title "First-principles study of nickel reactivity under two-dimensional cover: Ni2C formation at rotated graphene/Ni(111) interface" @default.
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• W3124990126 doi "https://doi.org/10.1103/physrevmaterials.5.014003" @default.
• W3124990126 hasPublicationYear "2021" @default.
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