Hello, A change in allocation has been requested: Requester: coliu (Cong Liu) Project: Hetero_Catalysis Title: Development of Novel Heterogeneous Catalysts for Effective CO2 Conversion to Fuels Description: Previously, we have developed highly active supported Cu4 for CO2 hydrogenation to Ch3OH at low pressures (J. Am. Chem. Soc., 2015, 137 (27), 8676), as well as highly active electrocatalyst, WSe2, for the electrochemical reduction of CO2 to CO (Science. 2016, 353(6298), 467.) In the following year, we are going to focus on detailed studies of the catalytic properties of transition metal dichalcogenide nanoflakes for electrochemical CO2 reduction: 1. Modifications of the TMDC materials and their catalytic properties. Metal ion doped MoS2 and WSe2 nanoflakes are of great interest. The structural changes, electronic effects and electron transfer properties will be studied using periodic density functional theory calculations. The catalytic properties for CO2 reduction of these doped TMDC materials will be compared will the pure TMDC materials. 2. Electrochemical reduction of CO2 to hydrocarbons on TMDC nanoflakes. Previously, the computational and experimental efforts were only focused on CO2 reduction to CO. In our experimental device, the products are a mixture of CO and H2 (syn-gas), which can be used for the synthesis of hydrocarbon fuels. It would be a significant improvement of the catalytic system if CO2 can be converted directly to hydrocarbon fuels. Future computational studies will be focused on understanding the electrochemical reduction of CO2 to hydrocarbon fuels on TMDC nanomaterials, and predict effective catalytic systems prior to experiment. Reaction mechanisms and energetics will be investigated systematically for a series of TMDC materials, and the most promising catalyst system will be identified for further experimental studies. 3. The role of ionic liquids in the electrocatalysis of CO2 reduction. In our previous studies, we discovered that utilizing ionic liquids in the electrolyte system promotes the catalytic performance of the TMDC nanomaterials for CO2 reduction. However, the exact role of the ionic liquid is still unknown. In the future studies, we are going to carry out detailed computational studies to investigate the interactions between ionic liquid ions and the electrode (catalyst) active site, and the electronic effects of the ionic liquid in the electocatalytic process. Both explicit and inexplicit solvent effects will be taken into account, and the effect of external potential will be studied. A regular calculation will require 64 processors of about 10 hours of running time. Approximately 700 calculations will be carried out, and totally about 450000 cpu hours will be necessary. Current: undetermined amount Justification: Requested: 185000 A specific reason has been given: The current allocation is used up and more allocations are needed to complete the project This needs to be approved and the final allocation amount decided upon. Thank You, The LCRC Accounts System