in silico modelling; aqueous proton reduction; CO2 reduction; amphiphilic molecular catalysts; soft interfaces; reaction mechanisms
Ge Peiyu, Todorova Tanya Kumanova, Patir Imren Hatay, Olaya Astrid J., Vrubel Heron, Mendez Manuel, Hu Xile, Cominboeuf Clémence, Girault Hubert H. (2012), Biphasic water splitting by osmocene, in Proceedings of the National Academy of Sciences
, 109(29), 11558-11563.
Hoheisel Tobias N., Schrettl Stephen, Marty Roman, Todorova Tanya Kumanova, Corminboeuf Clemence, Sienkiewicz Andrzej, Scopelliti Rosario, Schweizer Bernd, Frauenrath Holger, A multistep single-crystal-to-single-crystal bromodiacetylene dimerization, in Nature Chemistry
The present research proposal aims at providing a contribution to some of the most important scientific challenges of our modern society: (i) development of the renewable and sustainable source for energy as an alternative to fossil fuels and (ii) reduction of the CO2 emission in the atmosphere. Our objective is the in silico modelling of novel class of "chemical fuel cells" and investigating the routes toward the reduction of aqueous protons to H2 as well as the CO2 reduction. Of particular interest are amphiphilic molecular catalysts in the presence of organic electron donors, which are capable of performing interfacial reactions, e.g. catalysts adsorbed directly at the liquid-liquid interfaces. Modelling studies that address the electronic structure of active catalysts and their mechanistic pathways will be performed in order to understand how the proton and CO2 reduction take place at soft interfaces.