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Development of Time-Dependent Quantum Reaction Dynamics for Surface Reactions


EMSL Project ID
25713

Abstract

We propose to develop multi-dimensional, state-of-the-art time-dependent quantum dynamics (TDQD) computational methods for catalytic surface reactions. Our aim is to obtain accurate initial-state selected reaction probabilities, rate constants and product distributions for chemical reactions on catalytic surfaces, and to understand the mechanism of molecule reactions on catalytic surfaces on a molecular level. In addition, quantum reaction dynamics calculations can also provide other critical information about catalytic surface reactions: 1) determine if the reaction is vibrational or translational energy dominated, or determine the rotational orientation effect of the reactant molecule by exciting specific vibrational or rotational quantum states, crucial information to control the catalytic surface reaction precisely and selectively; 2) predict certain features of reaction mechanism which might be hidden in experimental observables, such as tunneling effects, and provide guidance for experiment measurements, critical to guide the discovery of new phenomena in catalytic surface reactions.

Project Details

Project type
Large-Scale EMSL Research
Start Date
2007-05-24
End Date
2009-09-30
Status
Closed

Team

Principal Investigator

Eric Bylaska
Institution
Pacific Northwest National Laboratory

Team Members

Niranjan Govind
Institution
Pacific Northwest National Laboratory

Dunyou Wang
Institution
Shandong Normal University

James Rustad
Institution
Corning, Inc.

Gregory Schenter
Institution
Pacific Northwest National Laboratory