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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link="#0563C1" vlink="#954F72" style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear all, <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>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. <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>I have two questions:<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>(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</span><span style='font-family:ËÎÌå'>¡ú</span><span lang=EN-US>2H2O and EH2O, EH2 to calculate EO2 instead?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>(2)Will the calculation of adsorbed O2* also be influenced by its triplet state? <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>-------------------------------------------------------<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Junxiang Chen <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Ph.D. candidate<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Department of chemistry and molecular<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Wuhan University <o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Wuhan, China<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Email: cjxxjc729@gmail.com<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p></div></body></html>