Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Bio_catalysis Title: Biomass Catalysis for Energy Description: In FY2014, we have completed two of the above aspects, “identifying suitable computational methods” and “reaction pathways”. In FY2015, we are going to focus on the catalysis of C-C coupling reactions. Detailed quantum mechanical calculations will be carried out as follows: 1. To begin with, H-ZSM5 (zeolite catalyst) will be chosen as a potential catalyst for C-C coupling reactions associated with biomass conversion, based on its strong acidity and it ability to facilitate dehydration reactions. A set of C1-C6 compounds will then be selected from the products of biomass pyrolysis, as potential C-C coupling reactants. These compounds are mainly alcohols, aldehydes, ketones, alkenes, and furans. The interactions between these individual compounds and the catalyst (H-ZSM5) will be studied. Specifically, the binding energies of these compounds onto the acidic site of the catalyst will be calculated using DFT methods in VASP. 2. Based on the binding energies, the most strong-binding compounds will be selected for C-C coupling reactions. A reaction network will be built among these selected compounds. Four types of C-C coupling reactions will be considered: Diels-Alder, Aldol, alkylation and Michael addition. In addition, dehydration and deoxygenation reactions will also be taken into account. For example, H-ZSM5 catalyzed C-C coupling reactions furan interacting with acetaldehyde will be investigated with respect to three major reactions: a. furan + furan (Diels-Alder reactions and dehydration), b. furan + acetaldehyde (Diels-Alder reactions and alkylation) and c. acetaldehyde + acetaldehyde (Aldol condensation and dehydration). Reaction energies and barriers will be calculated. All possible reaction pathways will be mapped out and the most important reactions will be identified. These calculations will be carried out using DFT methods in VASP. 3. The calculations of zeolite catalyzed C-C coupling reactions will then be extended to other C1-C5 compounds from biomass pyrolysis. The catalytic properties of the zeolite catalyst will be analyzed, and the correlations of C-C coupling reactions to the acidity of the catalyst will be identified and used as guidance to develop more efficient C-C coupling catalysts. Current: undetermined amount Justification: Requested: 480000 A specific reason has been given: NEB calculations of transition states of zeolite systems require substantial amount of cpu hours. This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System