Hello, A yearly allocation for the LCRC cluster has been requested with the following updated information: Submitter/PI: Faisal Mehmood Project Name: Hydrogen_production Division: MSD Project title: Hydrogen Production from Methanol decomposition on subnanometer Metal Clusters. Associated funding: BES Other Systems: PNNL-Chinook, CNM-Carbon, LCRC-Jazz Science: The proposed research work will improve our fundamental understanding of structure and activity/reactivity of catalyst particles of subnanometer sizes supported on metal oxides. It has been shown experimentally from various studies including that of Argonne scientists (Vajda et al) that subnanometer metal particle exhibit novel catalytic properties that tremendously increase the activity of various industrial reactions. The role of these small metal clusters on reactions involving hydrogen production from hydrogen-rich molecules has not be studied in past. One of the major goals of this work is to use computational methods such as density functional theory to study the structure of these subnanometer clusters and to develop a greater understating of reaction mechanism for hydrogen production that is challenge that needs to be addressed for development of fuel cells. Project description: The understanding of methanol decomposition reaction (CH3OH  CO + 2H2) is a key for hydrogen production from renewable resources such as natural gas, wood waste, municipal waste, etc. There are number of experimental and theoretical studies that have shown Pd-based catalyst to be quite effective for methanol decomposition. In the proposed work I plan to take advantage of FUSION by applying state-of-the-art first principles methods to investigate the stability of larger mono- and bimetallic alloys. Combinations of bimetallic alloys will be searched covering a significant portion of the late transition metals series for hydrogen production from hydrogen rich molecules that has direct relevance to Department of Energy’s mission of discover abundant energy sources. Many hydrogen-rich molecules can provide abundant sources of fuels if an efficient method of hydrogen production can be found. To accomplish these goals, the proposed research is divided into the following specific tasks to be accomplished: 1. Thermodynamics and kinetics of C-H, O-H and C-O bond activation in will be calculated based on binding energy spectrum using first-principles methods. To discover new catalyst, minimum energy pathways will be identified on various sizes mono- and bimetallic clusters. 2. A number of correlations between binding energies will be derived. A scaling model will be developed for estimating dehydrogenation reaction energies on bimetallic cluster alloys. The model will be tested against full DFT calculations for reactions of hydrocarbons and alcohols for selected cases. 3. New catalysts will be identified with desired properties that include low C-H and activation energy barriers. 4. Scaling results will be confirmed/tested by doing rigorous exact DFT calculations of the selected system. Based on these exact calculations scaling models will be improved. 5. Based on DFT studying synthesis of new materials will be proposed. By combining results of detailed DFT calculations for both the thermochemistry and kinetics of all the elementary steps with the experimental data a microkinetic model for many reactions that have application related to hydrogen production and generation. Project URL: Current FY Hours Used: undetermined amount New FY Requested allocation: 800000 Justification: I will be running VASP jobs that scales well for node 2-6 (16-48 cores). For scaling calculations, I have already done many calculations for adsorption energies of many molecules (C, O, H, CO, OH, CH, CH2, CH3, CHOH, COH, HCO, CH2OH, CH3OH, CH3O, CH2O) on M4 (M= Co, Rh, Ir, Pd, Pt, Cu, Ag, Au) cluster and their various combinations. The model proposed from these calculations is now needed to be tested for selected cases for full nudged elastic band (NEB) calculations. There are about 20 different pathways in dehydrogenation of methanol to CO and H2. Each step would require at least 12000 core hours as follows: For each step i.e each NEB job with at least 5 intermediate points between initial and final step and each point running on 48 cores would need at 48 hours to fully converge that is ~ 12000 core hours. 12000 hours * 20 dehydrogenation steps (NEB jobs) = 240000 core hours. There would be at least 3 - 6 metal or alloy systems for which complete NEB calculations will be required. Thank You, The LCRC Accounts System