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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140428/d87b117f/attachment.html
