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Chemical reactivity at complex reactivity environments for energy processes


EMSL Project ID
51263

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
2019-12-12
End Date
2020-09-30
Status
Closed

Team

Principal Investigator

Malsoon Lee
Institution
Pacific Northwest National Laboratory

Co-Investigator(s)

Roger Rousseau
Institution
Pacific Northwest National Laboratory

Team Members

Jinshu Tian
Institution
Pacific Northwest National Laboratory

Simuck Yuk
Institution
United States Military Academy

Gregory Collinge
Institution
Pacific Northwest National Laboratory

Related Publications

Greg Collinge, Vassiliki-Alexandra Glezakou, Mal-Soon Lee, Zhenglong Li, Asanga B. Padmaperuma, Felipe Polo-Garzon, Roger Rousseau, Zili Wu, Simuck F. Yuk, Junyan Zhang. 2020. "Mechanistic Understanding of Catalytic Conversion of Ethanol to 1-Butene over 2D-Pillared MFI Zeolite." The Journal of Physical Chemistry C 124 (52):28437-28447. https://dx.doi.org/10.1021/acs.jpcc.0c05585
J. Tao, M.-S. Lee, M.L. Sushko, J.J. De Yoreo, J. Liu, Z. Zhang, and D. Banerjee, et al. 2020. "Controlling Metal?Organic Framework/ZnO heterostructure kinetics through selective ligand binding to ZnO surface steps." Chemistry of Materials 32, no. 15:6666?6675. PNNL-SA-153263. doi:10.1021/acs.chemmater.0c02123
Lee M., K. Han, J. Lee, Y. Shin, T.C. Kaspar, Y. Chen, and M.H. Engelhard, et al. 2020. "Defect-induced anisotropic surface reactivity and ion transfer procresses of anatase nanparticles." Materials Today Chemistry 17, 100290. PNNL-SA-150217. doi:10.1016/j.mtchem.2020.100290