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Chemical reactivity at complex reactivity environments for energy processes


EMSL Project ID
51752

Abstract

Building theory capabilities and computational tools for providing mechanical hypotheses, structure-activity relationships, interpretation of experimental data in complex reactive environments such as confined spaces or solid/liquid interfaces is important for a fundamental understanding and prediction of reactivity in complex reactivity environments. In this proposal we will focus our efforts on advancing modeling capabilities towards a more precise description of complex chemical processes relevant to catalysis. This model will provide us unprecedented understanding of reactivity in complex environment relevant to energy and environmental process. The current proposal provide necessary CPU time needed to perform ab initio molecular dynamics simulations using CP2K and X-ray absorption spectra such as EXAFS and XANES using FEFF and NWChem software which allows us to complete our model and compare with concurrent experiments.

Project Details

Start Date
2020-10-21
End Date
2021-09-30
Status
Closed

Team

Principal Investigator

Malsoon Lee
Institution
Pacific Northwest National Laboratory

Co-Investigator(s)

Roger Rousseau
Institution
Pacific Northwest National Laboratory

Team Members

Difan Zhang
Institution
Pacific Northwest National Laboratory

Jinshu Tian
Institution
Pacific Northwest National Laboratory

Gregory Collinge
Institution
Pacific Northwest National Laboratory