Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/122489
Title: STRUCTURE OF COBALT CATALYSTS DURING FISCHER TROPSCH SYNTHESIS: ROLE OF ADSORBATES AND MECHANISTIC CONSEQUENCES
Authors: ARGHYA BANERJEE
Keywords: Fischer-Tropsch, Catalysis, DFT, Co, Reconstruction, Nano-islands
Issue Date: 13-Aug-2015
Citation: ARGHYA BANERJEE (2015-08-13). STRUCTURE OF COBALT CATALYSTS DURING FISCHER TROPSCH SYNTHESIS: ROLE OF ADSORBATES AND MECHANISTIC CONSEQUENCES. ScholarBank@NUS Repository.
Abstract: FISCHER-TROPSCH SYNTHESIS CONVERTS SYNTHESIS GAS, A MIXTURE OF CO AND H2, TO LONG-CHAIN HYDROCARBONS AND WATER OVER SUPPORTED COBALT CATALYSTS. UNDER THE INFLUENCE OF SYNTHESIS GAS AT FISCHER-TROPSCH CONDITIONS, COBALT TERRACES UNDERGO A MASSIVE RECONSTRUCTION TO FORM NANO-ISLANDS OF ABOUT 2 NM DIAMETER, CREATING MONO-ATOMIC STEP SITES. OUR CALCULATIONS SHOW THAT THIS RECONSTRUCTION IS DRIVEN BY THE STRONG ADSORPTION OF CO AND CARBON AT NEWLY CREATED STEP SITES. THE UNUSUALLY HIGH STABILITY OF SQUARE-PLANAR CARBON AT THE B5 STEP SITES, AND THE INCREASED STABILITY AND COVERAGE OF CO AT THE STEP AND CORNER SITES COVERED BY CARBON, DRIVES THE FORMATION OF TRIANGULAR ISLANDS WITH B5 STEPS. THE SIZE OF THE ISLANDS IS A FUNCTION OF THE CARBON COVERAGE AND STABILITY, WHICH DEPENDS ON THE REACTION CONDITIONS AND THE CO DISSOCIATION KINETICS. THE STABILITY OF SQUARE PLANAR CARBON AT THE B5 SITES RESULTS FROM THE S-AROMATICITY OF THE ?CO4C? BUILDING BLOCK. THE ELECTRON COUNT IN THE AROMATIC SYST
URI: http://scholarbank.nus.edu.sg/handle/10635/122489
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