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
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members
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