CaltechAUTHORS
Published August 2012 | Version public
Conference Paper Metadata-only

Structures, mechanisms, and spectroscopic signatures of catalytic reactions on surfaces

Creators

Abstract

We use a combination of new qunatum mechanics (QM) methods (XYGJ-OS and PBE-ulg) and ReaxFF reactive force fields trained using such QM to predict the atomistic structures and reaction mechanisms for metal oxide catalysts capable of selecitve oxidn. and functionalization. These reaction mechanisms involve metal oxo bonds with unique spectroscopic signitures that provide the basis for exptl. validation of the detailed mechanisms.

Additional details

Identifiers

Eprint ID
33446
Resolver ID
CaltechAUTHORS:20120822-105841903

Funding

Department of Energy (DOE)

Dates

Created
2012-08-27
Created from EPrint's datestamp field
Updated
2020-11-17
Created from EPrint's last_modified field