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• W2336079346 startingPage "2607" @default.
• W2336079346 abstract "We conduct first-principles calculations to study oxygen diffusion on the graphene surface as a function of temperature up to 3000 K. The minimum energy migration path and the corresponding activation energy are determined by the nudged elastic band method with explicit inclusion of thermal electronic excitations. Below 1000 K the activation energy for epoxy oxygen to migrate remains close to its room temperature value (0.72 eV). Above 1000 K the activation energy decreases near linearly with temperature, from 0.70 eV at 1000 K to 0.47 eV at 3000 K. We show that this reduction originates from thermal electronic excitations. In particular, the effect is determined by the large contrasts in the electronic structures of the initial and transition states: the transition state exhibits much larger electronic density of states near the Fermi level and is more susceptible to thermal electronic excitations. The reduction in activation energy leads to appreciable enhancement in the diffusivity of oxygen adatoms. A moderate decrease in the vibrational prefactor, also caused by thermal electronic excitations, does not alter this trend. These findings may facilitate future works to accurately describe the dynamics of O adatoms on graphene at high T, which are critical for determining surface thermodynamic properties such as equilibrium coverage." @default.
• W2336079346 created "2016-06-24" @default.
• W2336079346 creator A5001539080 @default.
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• W2336079346 date "2016-04-20" @default.
• W2336079346 modified "2023-10-16" @default.
• W2336079346 title "Effects of Thermal Electronic Excitations on the Diffusion of Oxygen Adatoms on Graphene" @default.
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• W2336079346 doi "https://doi.org/10.1021/acs.jpca.6b00423" @default.
• W2336079346 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27074529" @default.
• W2336079346 hasPublicationYear "2016" @default.
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