Chemistry Letters, Vol.38, No.4, 354-355, 2009
Periodic DFT Calculation of the Energy of Ammonia Adsorption on Zeolite Bronsted Acid Sites to Support the Ammonia IRMS-TPD Experiment
Periodic DFT calculation supports quantitatively the energy of ammonia adsorption on zeolite Bronsted acid sites, which was measured by ammonia IRMS-TPD experiment as an index of the acid strength.