AIMD results (IMAGE)

National Institutes of Natural Sciences

AIMD results

Caption

Fig. 3. Ab-initio molecular dynamics (AIMD) simulation results. Potential energy curve (PEC) and snapshots corresponding to the dots on PEC (i–iii) for methane activation with water on a Ga2O3 surface. The blue-shaded spheres in the snapshots indicate the hole, which is identified from a Mulliken spin population value larger than 0.5 e. (i) a methane molecule in gas phase (ii) interacts with a photoactivated interfacial water molecule and (iii) a photoactivated •CH3 intermediate is formed with moderate stabilization (~50 kJ/mol).

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NINS/IMS

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