Discovering greener energy solutions is at the forefront of catalysis research, and a solution may lie in the components of stars. High-level quantum chemical calculations are necessary in obtaining accurate thermochemical and spectroscopic information. Herein, <i>ab initio</i> calculations of transition metal oxides and their electronic structure are explored in detail. In addition, O−H and C−H bond activation studies are also carried out for transition metal oxides. The second part of this work pertains to a powerful route to determine very accurate thermochemical properties of transition metals.

Transition metal oxide catalysts and routes towards accurate thermochemistry processes

Fall 2022 abstracts, posters, and presentations will launch in mid-September.

ACS Fall 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.