Calculation of the Binding Energy and the Adsorption Energy

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manoj_wijesingha
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Calculation of the Binding Energy and the Adsorption Energy

#1 Post by manoj_wijesingha » Mon Feb 12, 2024 4:36 pm

Hello Colleagues,
I am struggling with this point, binding energy, and adsorption energy, are these two terms same for CO2 on Cu surface. So, my question is that how we can calculate the binding energy and the adsorption energy of a system for example, CO2 adsorption on Cu surface. So, should I optimize all of these systems Cu-CO2, Cu (clean), and CO2 structures by separate calculations or after getting the optimization of Cu-CO2, then single point calculations for Cu (clean) and CO2 to obtain binding energy and adsorption energy.
Could you please explain this for me and your responses are really welcome.
Thank you.

Best Regards,
Manoj.

alex
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Re: Calculation of the Binding Energy and the Adsorption Energy

#2 Post by alex » Wed Feb 14, 2024 7:45 am

Hello Manoj,

I'd say you answered your question already. However, you may also do some more reading of what are the typical procedures in the trade.
You have to go sth. like 20+ years back for metal surfaces plus sth., search for Jens Norskov as principal investigator for starters.

Welcome! :-)

alex

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