skip to main content

Title: An Ab Initio Approach Towards Engineering Fischer-Tropsch Surface Chemistry

As petroleum prices continue to rise and the United States seeks to reduce its dependency on foreign oil, there is a renewed interest in the research and development of more efficient and alternative energy sources, such as fuel cells. One approach is to utilize processes that can produce long-chain hydrocarbons from other sources. One such reaction is Fischer-Tropsch synthesis. Fischer-Tropsch synthesis is a process by which syngas (CO and H{sub 2}) is converted to higher molecular weight hydrocarbons. The reaction involves a complex set of bond-breaking and bond-making reactions, such as CO and H{sub 2} activation, hydrocarbon hydrogenation reactions, and hydrocarbon coupling reactions. This report details our initial construction of an ab initio based kinetic Monte Carlo code that can be used to begin to simulate Fischer-Tropsch synthesis over model Co(0001) surfaces. The code is based on a stochastic kinetic formalism that allows us to explicitly track the transformation of all reactants, intermediates and products. The intrinsic kinetics for the simulations were derived from the ab initio results that we reported in previous year summaries.
Authors:
Publication Date:
OSTI Identifier:
882890
DOE Contract Number:
FG26-01NT41275
Resource Type:
Technical Report
Research Org:
University of Virginia
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
01 COAL, LIGNITE, AND PEAT; 02 PETROLEUM; 30 DIRECT ENERGY CONVERSION; CHEMISTRY; CONSTRUCTION; ENERGY SOURCES; FISCHER-TROPSCH SYNTHESIS; FUEL CELLS; HYDROCARBONS; HYDROGENATION; KINETICS; MOLECULAR WEIGHT; PETROLEUM; PRICES; PROGRESS REPORT; TRANSFORMATIONS