DFT adsorption of H on Ni(OH)2: correct conditions?

01 September 2023 1 8K Report

Hello, everyone

I'm simulating on Quantum Espresso the H adsorption on Ni(OH)2 surface. However, upon relaxation of the system, H binds with one of the O atoms of the surface and forms water, which is not an expected result. Is there any specific procedure to simulate adsorption that I am not taking in account?

Best regards

Jürgen Weippert

Why would you consider this an unexpected result? Hydrogen is pretty well capable of reducing Ni2+ to Ni0 and water formation from the counterion would be a quite reasonable mechanism.

Article Kinetics of the hydrogen reduction process of nickel oxide n...

Article The kinetic study of temperature-programmed reduction of nic...

Article On the Relationships between the Kinetics and Mechanisms of ...

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