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Water and ammonia adsorption mechanisms on anatase TiO 2 (001) slab surface are investigated by means of periodic DFT approach. Molecular and dissociative adsorption energies for water are calculated to be −15kcal/mol and −32kcal/mol, respectively. Similarly, molecular and dissociative adsorption energies of ammonia on the same surface are found as −25kcal/mol and −20kcal/mol. A reverse result...
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