Hi colleagues,

I use VASP for the studying of electroreduction computationally. I have two questions using VASP.

1. So, I need to know how to apply Computational Hydrogen Electrode (CHE) model for the reduction process and then how we can get the free energy diagram.

2. For example CO2 reduction to COOH, should we use in VASP calculations, H+ (plus) ion or H (neutral) atom to happen this reduction according to the computational hydrogen electrode (H+(plus) + e)?

CO2 + 2(H+(plus) + e) ---> CO + H2O

How we use VASP calculations for this reduction according to CHE.

I have put a link of a research publication including Computational Hydrogen Electrode Model and electroreduction.

#VASP

Article Identifying TM-N4 active sites for selective CO2-to-CH4 conv...

Thank you.