Single Atom Catalysis over Oxide Support
EMSL Project ID
51256
Abstract
Single metal atoms (SMAs) on metal oxide show the promising catalytic performance in various industrially relevant reactions. Understanding of the catalytic activities of SAMs on metal oxide supports can improve their performance as well as predict its reactivity. In this proposal we will study structural and electronic properties, reaction intermediates, and reaction energy barriers towards hydrogenation of olefin and water-gas shift reactions. These calculations will provide us unprecedented understanding of catalytic reactivity properties relevant to energy and environmental process. The current proposal provide necessary CPU time needed to perform DFT and ab initio molecular dynamics simulations, and the nudged elastic band (NEB) calculations of catalytic reaction at metal oxide surfaces which allows us to complete our model and compare with concurrent experiments.
Project Details
Start Date
2019-12-04
End Date
2020-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Yuk S.F. G.B. Collinge M. Nguyen M. Lee V. Glezakou and R.J. Rousseau. 2020. Selective acetylene hydrogenation over single metal atoms supported on Fe3O4 (001): a first-principle study. Journal of Chemical Physics 152 no. 15:154703. PNNL-SA-150095. doi:10.1063/1.5142748