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Chemical reactivity at complex solid/liquid interfaces for environmental and energy processes


EMSL Project ID
50541

Abstract

Modeling of the selective electrochemical hydrogenation for upgraded bio-oil at complex solid/liquid interface is important for a fundamental understanding and prediction of elctrocatalytic reactivity at the interfaces. In this proposal we will build a theory model which include explicit atomic representation of the multicomponent liquid phase and electrode support under an applied bias. This model will provide us unprecedented understanding of catalytic reactivity at solid/liquid interfaces relevant to energy and environmental process. The current proposal provide necessary CPU time needed to perform ab initio molecular dynamics simulations of hydrogenation of organics at metal surfaces which allows us to complete our model and compare with concurrent experiments.

Project Details

Project type
Exploratory Research
Start Date
2018-10-21
End Date
2019-09-30
Status
Closed

Team

Principal Investigator

Malsoon Lee
Institution
Pacific Northwest National Laboratory

Co-Investigator(s)

Roger Rousseau
Institution
Pacific Northwest National Laboratory

Team Members

Jonathan Sepulveda
Institution
Pacific Northwest National Laboratory

Emanuele Grifoni
Institution
ETH Zurich

Pradeep Kumar Gurunathan
Institution
Pacific Northwest National Laboratory

Difan Zhang
Institution
Pacific Northwest National Laboratory

Jun Zhang
Institution
Pacific Northwest National Laboratory

Jinshu Tian
Institution
Pacific Northwest National Laboratory

Simuck Yuk
Institution
United States Military Academy

Manh Thuong Nguyen
Institution
Pacific Northwest National Laboratory

Related Publications

Kothandaraman J., J. Zhang, V. Glezakou, M.T. Mock, and D.J. Heldebrant. 2019. "Chemical Transformations of Captured CO2 into Cyclic and Polymeric Carbonates." Journal of CO2 utilization 32. PNNL-SA-139496. doi:10.1016/j.jcou.2019.04.020
Wang M., N.R. Jaegers, M. Lee, C. Wan, J.Z. Hu, H. Shi, and D. Mei, et al. 2019. "Genesis and Stability of Hydronium Ions in Zeolite Channels." Journal of the American Chemical Society 141, no. 8:3444-3455. PNNL-SA-136963. doi:10.1021/jacs.8b07969