Hi everyone, I'm currently trying to model the reaction
CH4 + H2O --> CO + 3 H2
using the Nudged Elastic Band (NEB) method in density functional theory (DFT). Unfortunately, I am not quite sure what the reaction pathway is and haven't been able to find it doing a cursory search (also, this particular reaction is new to me). I was hoping that somebody knowledgeable about steam reforming could point out a resource which shows the full reaction I can use as a good starting point for NEB.
Thanks,
David
Methane reformation is discussed in detail at dx.doi.org/10.1016/j.jcat.2008.08.003.
If you need structure examples, look at SI of dx.doi.org/10.1021/jp312593u
It's ethanol steam reforming paper, but has pictures of the relevant intermediates and reaction for methane reformation.
I assumed you meant reformation in transition metal. It's not clear from the question.
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