Inverse MoCx/Au(111) catalyst as a potential material for ethylene hydrogenation

The use catalysts are key for producing clean fuels and several commodities, particularly by means of hydrogenation reactions of unsaturated hydrocarbons. Therefore, the knowledge based on fundamental and practical catalysis is necessary to improve current industrial processes and/or develop new procedures for hydrogenation reactions. The understanding of catalysis fundamentals relies on an approach to the molecular level, so a solid basis could be further built from it towards practical catalysis. Therefore, a probe molecule and a tool for studying molecular systems are necessary to achieve the above mentioned purposes. In that way, ethylene is chosen as a model compound of unsaturated hydrocarbons, and computational chemistry is the appropriate tool to scrutinize the chemistry at the molecular and the atomic level; particularly, periodic density functional theory. The purpose of the project is to study the inverse catalyst MoCx/Au(111) as a potential material for ethylene hydrogenation. As a rational approach to a practical catalyst, a fundamental understanding is necessary at the molecular level, separately analyzing the binding on the clean Au(111) surface and on the MoCx nanoparticles. Once establishing the binding behavior on both substrate and nanoparticles, the hydrogenation can be studied on the MoCx/Au(111) system. Therefore, computational chemistry will be used as a tool to scrutinize the chemistry of ethylene.

GeneralTo evaluate the catalytic performance of the MoCx/Au(111) system towards ethylene hydrogenationSpecifics- To evaluate the binding of ethylene on several MoCx nanoparticles.- To stablish the behavior of supporting MoCx on Au(111) towards surface ethylene adsorption.- To study the ethylene hydrogenation pathway on the MoCx/Au(111) system.

To the best of our knowledge, there is not any systematic theoretical study regarding the catalytic capability of nanoparticles of the metal carbide MoCx supported on Au(111) surface towards ethylene hydrogenation. Therefore, the expected knowledge using the inverse catalyst, ie MoCx/Au(111), can impact the catalytic community (local, national, and international) with a material able to hydrogenate ethylene as a practical catalysts, with a good performance, approaching to a real use of the catalyst in the hydrogenation of unsaturated hydrocarbons. These reactions are key for the production of clean fuels and several commodities. Additionally, the research network of Universidad de Medellín through the Materials with Impact (Mat&mpac) group is expected to be reinforced, leading to consolidating the collaborative relationships with international allies: Brookhaven National Laboratory (USA) and University of Barcelona (Spain).