Semiempirical MINDO/3 and ab initio calculations were performed to mimic different synthesis routes of zinc phosphates (ZPO) having four-, six- and eight-member ring structures. The Zn/P ratio remained equal to unity while the ZPO followed a strict alternating tetrahedral connectivity. Two different basis sets, i.e., 3-21G* and 6-31G**, were used. It was found that the formation of the ZPO structure is energetically highly favored when the building blocks that compose the structure interacts according to a deep acid-base neutralization. The Lewis acid sites (LAS) formed from the most stable precursor ZPO structure display high activity in binding with Lewis base molecules such as CO. Both the blue-shift of the adsorbed CO stretching mode and its adsorption energy with the LAS shows that the Lewis acidity of ZPO is not less than that of pure ZnO.
- Theoretical calculations
- Zinc phosphate
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry