DFT Accuracy for Adsorption Energies
Posted: Thu Jul 06, 2006 9:58 pm
Hello all,
I was wondering if anyone knew of any systemmatic (or any sort of quantitative, or even qualitative, analysis at all) of the accuracy of DFT for calculating the adsorption energies of molecules on surfaces (preferably using slabs rather than clusters). I've been searching the literature and haven't found much, and most of what I've heard has been merely anecdotal. There are a few in-depth analyses of particular systems (e.g. CO on Pt), but nothing really systemmatic in order to get an idea of how accurate compared to experimental values DFT is in these types of systems. Accuracy measurements using the G2-1 test system, for example, are nice, but they don't really reflect the different physics/chemistry involved with bonding to surfaces. And in fact, accurate experimental measurement of adsorption energies is difficult, but it seems like a pretty logical thing to try to look in to. So, if anyone has any information they would like to share (personal experience, literature reference, web link, anything...), I'd be very appreciative of it. Thank you very much!
I was wondering if anyone knew of any systemmatic (or any sort of quantitative, or even qualitative, analysis at all) of the accuracy of DFT for calculating the adsorption energies of molecules on surfaces (preferably using slabs rather than clusters). I've been searching the literature and haven't found much, and most of what I've heard has been merely anecdotal. There are a few in-depth analyses of particular systems (e.g. CO on Pt), but nothing really systemmatic in order to get an idea of how accurate compared to experimental values DFT is in these types of systems. Accuracy measurements using the G2-1 test system, for example, are nice, but they don't really reflect the different physics/chemistry involved with bonding to surfaces. And in fact, accurate experimental measurement of adsorption energies is difficult, but it seems like a pretty logical thing to try to look in to. So, if anyone has any information they would like to share (personal experience, literature reference, web link, anything...), I'd be very appreciative of it. Thank you very much!