Interaction of water, methanol, and ammonia with AlxOy-: a comparative theoretical study of Al5O4- versus Al3O3-.
The chemical reactions of water, methanol, and ammonia with Al5O4- have been studied using electronic structure calculations. The chemistry of Al5O4- with these molecules is different from that of Al3O3-. While Al3O3- dissociatively adsorbs two water molecules (and methanol), Al5O4- reacts with only one. In addition, Al5O4- does not show any reaction with ammonia while recent experimental and theoretical studies suggest that Al3O3- chemisorbs ammonia. These apparent differences in their chemical reactivity have been explained based on the thermodynamic stability of the corresponding reaction products and kinetic barriers associated with their formation.
Das
Ujjal
U
Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.
Raghavachari
Krishnan
K