[QE-users] confusion regarding the reaction activation and adsorption in reaction surface

[pboulet]

Hello,

One possible hint.

It could be that the adsorption of CO2 on ideal (defect-free) surfaces is driven by van der Waals interactions, unless surface defects are present that would lead to strong CO2 adsorption to stabilize the surface. In cases where vdW interactions are the driving forces for adsorption, only vdW-corrected approaches could lead to proper CO2 adsorption modelling.

You could have a glance at this paper that shows these effects: J Mol Model (2012) 18:4819–4830.

Hope this help,
Pascal

> Le 17 sept. 2022 à 17:38, naval singh via users <users at lists.quantum-espresso.org> a écrit :
> 
> hello all,
> i am trying to simulate a reaction in which reduction co2 occurs but when i try to adsorb the molecule on surface it doesnt gets adsorbed but when i checked its bond angle it was not linear but bent , in some of the papers i found that the images show was not adsorbed to surface but rather it was activated and the next step product was adsorbed on the surface so is it necessary for the molecule to be adsorbed or activation is alone the justification for the reaction  to proceed
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Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
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