[Pw_forum] How to calculate the adsorption free energy of a O2*

[Junxiang Chen]

Dear all, 

 

Now I am calculating the adsorption free energy of molecular oxygen
attaching to a metal, but I feel really confused about the way to calculate
the adsorption free energy. 

I have two questions:

(1)Because the triplet state of detached O2 is poorly described by GGA, is
it appropriate to use the reaction free energy of the equilibrium reaction
O2+2H2→2H2O and EH2O, EH2 to calculate EO2 instead?

 

(2)Will the calculation of adsorbed O2* also be influenced by its triplet
state? 

 

 

-------------------------------------------------------

Junxiang Chen 

Ph.D. candidate

Department of chemistry and molecular

Wuhan University 

Wuhan, China

Email: cjxxjc729 at gmail.com

 

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