Looking for some advice/assistance on using Towhee for computing adsorption data for hydrogen in Zinc Oxide. I have ZnO wurtzite xyz data, but not sure how to incorporate it into the simulation. Next, im not sure which forcefield I should be working with? The Dubb2004 forcefield is used in adsorption examples, but doesnt have data on Zn or Hydrogen, so perhaps I would need to write a new force field (based on the techniques described in that publication) for this particular system?
Azeez Abdullah Barzinjy
Anderson, Alfred B., and Jeffrey A. Nichols. "Hydrogen on zinc oxide. Theory of its heterolytic adsorption." Journal of the American Chemical Society 108, no. 16 (1986): 4742-4746.
1 votes
1 thanks
More Ewan Matheson's questions See All
Similar questions and discussions