Cong agrees to run Hetero_Catalysis on Fusion, and revised his request to 150K for FY2015. Lets approve. Ray ----------------------------------------- Ray Bair Computing, Environment, and Life Sciences Argonne National Laboratory and the University of Chicago TCS Building 240, Room 4122 9700 South Cass Avenue Argonne, IL 60439 email: rbair(at)anl.gov Phone: (630)252-5751 On 7/1/15, 3:48 PM, "[email protected] on behalf of [email protected]" <[email protected] on behalf of [email protected]> wrote:
Hello,
A change in allocation has been requested:
Requester: coliu (Cong Liu) Project: Hetero_Catalysis Title: Development and Application of Accurate Theoretical Models for Calculating the Thermodynamics of Chemical Bonds for Heterogeneous Catalysis Description: We will model the reaction mechanisms of the electrocatalysis of CO2 conversion to hydrocarbons using subnanometer Cu clusters supported by CNTs, graphene and aluminum oxide. The electronic and catalytic properties of the nanomaterials, metal-dependence, possible intermediates and transition states of the catalysis will be studied. These studies will provide crucial information for molecular insight into chemical reduction of CO2 and result in significant advancements in the development of novel efficient nanocatalysts. The following calculations will be performed for FY2015:
a. The catalytic properties of materials supported metal clusters will be explored. CNTs, graphene and aluminum oxide will be considered as support materials. Interactions between the support materials and metal clusters and the effect of defects on CNTs and graphene will be calculated using DFT methods within VASP package. The simulation of defects on CNTs will begin with a two-dimensional graphene model, with replacements of carbon atoms by N and O. The partial charges of surrounding carbon atoms will be determined as a parameter to measure the charge transfer interactions. Then the interaction between the Cu clusters and CNTs will be studied. The interaction between the Cu clusters and aluminum oxide surfaces (hydroxylated) will be focused on the electron transfer interaction and the effect of the hydroxyl groups on the surface. b. Based on the results in parts b and c, the favorable reaction mechanism will be identified for catalytic CO2 reduction on supported Cu clusters. This will help the experimentalists better understand the details of the catalytic reaction and the role of the catalyst. Furthermore, insights to the effects of cluster size and support materials will be provided to guide experimental study by our collaborators. Based on this reaction mechanism, future computational studies will be carried out on different metal clusters (e.g., Co and Pt clusters) and metal alloy clusters. An assessment of the necessary calculations indicates that at least 480,000 core hours are necessary to complete this work.
Current: undetermined amount Justification:
Requested: 200000
A specific reason has been given: I have used up all the allocations, and need more core hours for transition states calculations
This needs to be approved and the final allocation amount decided upon.
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