I am using DFT technique for studying CO2 methanation on Nickel surface. CO was found to be a possible intermediate in CO2 methanation. So I am looking for a functional that can predict both CO and CO2 interaction with Nickel. But none of the famous GGA functionals are predicting both correctly.
CO interaction was correctly captured by revPBEvdW functional whereas CO2 interaction was correctly captured by optPBEvdW.
I tried PBE, rPBE, PW91, optB88vdW, opt86bvdW, vdWDF2, BEEFvdW, PBED3, revPBEvdW and optPBEvdW.
Is there a functional that can predict CO and CO2 adsorption correctly??
Any suggestions are welcome and thank you for your attention!
still it is not there, better you use both rePBEvdw and optPBEvdW and predict.
Found this article:
http://pubs.acs.org.ezlibproxy1.ntu.edu.sg/doi/pdf/10.1021/acs.jpcc.6b10187
They have tried to use combination of different functionals for such systems.
But still it is not clear why these two functionals are predicting these systems differently.
We performed a benchmarking study to identify a functional that can be used for studying CO2 conversion reaction. Based on this study, we suggest using rPBE-vdW functional with a correction factor of 28 kJ/mol for the computed CO2 gas phase energy to investigate CO2 conversion reactions on different metals.
For details check: https://www.tandfonline.com/doi/abs/10.1080/08927022.2019.1632448?journalCode=gmos20
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