NEB for Heterogenous catalytic reaction in Quantum Espresso?

06 April 2021 1 552 Report

I intend to calculate the transition state energies for methane pyrolysis reaction over a transition metal (catalyst) using Quantum Espresso for the DFT calculations. I am looking for any comprehensive resource that could help me in this task. Kindly help out with a suggestion or two. Thanks

Kio Amara

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