Checking formlua for adsorption energy calculation

[nevinngyt]

What would you like to report?

Hi, could I check under https://fair-chem.github.io/tutorials/OCP-introduction.html#trends-in-adsorption-energies-across-metals , should the adsorption energy be re1 + re2 - re3 instead of re1 + re2 + re3 instead? Thanks

[mshuaibii]

Not quite -

H2 + 1/2 O2 -> H2O  re1 = -3.03 eV
H2O + * -> O* + H2  re2   # Get from OCP
O -> 1/2 O2         re3 = -2.58 eV

re1 + re2 + re3
H2 + 1/2 O2 + H2O + * + O -> H2O + O* + H2 + 1/2 O2    
(simplifying a little)
O + * -> O*

[nevinngyt]

Hello, so sorry, missed this! I see, thank you for clarifying for me!