title: Interaction of water, methanol, and ammonia with AlxOy-: a comparative theoretical study of Al5O4- versus Al3O3-.
abstract: 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.
authors.affiliation: Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.
authors.forename: Ujjal
authors.initials: U
authors.lastname: Das
authors.forename: Krishnan
authors.initials: K
authors.lastname: Raghavachari