oxidation reaction computation

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KK M

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May 9, 2024, 10:20:10 PM5/9/24

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hi all,

can anyone suggest how to compute oxidation or reacting with oxygen by a layered material with periodic boundary conditions with QE? i.e. reaction energy of a layered material (say graphene, or even a single layered semiconductor, MoS2, WS2 etc.) keeping one side vacuum and the bottom no vacuum, with slab model.?

Can any one suggest how to do it?

Regards

kkm

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