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Use of computational methods to understand the activation of methane and CO2 on the surface of copper-based catalysts: visit by Prof. David Willock for lecture, course, scientific meeting and estabilishing collaboration

Abstract

In 20 years we are expected to reach the Natural Gas Golden Age, when methane will play a leading role as primary industrial feedstock. Hence, this proposal aims to develop fundamental and applied knowledge for the catalytic conversion of CH4 by oxidative routes, as well as the utilization of CO2 a greenhouse gas present in natural gas (and also by product of methane reforming). It is proposed a coordinated and integrated between groups acting in various research line (RL): the group of chemical catalysis (RL-1) and photocatalysis (RL-2) aiming to address the significant challenges in the CH4 partial oxidation to methanol. RL-1 involves design, preparation and characterization of Cu and Fe-based structured catalysts, construction of reactors, and catalytic tests. In RL-1, the promising catalysts will be described with DFT calculations for modeling of catalysts active sites and interaction of reactants. The RL-2 will develop photocatalysts based on TiO2, g-C3N4, ZnO, BiVO4, and BiWO3. The catalytic activity will be studies seeking the development of experimental setups to analyze the controlling ability of these oxidation reactions in laboratory and pilot scales. Alternatively, to methanol, in RL-3, methane will be used as a feedstock to the production of carbon-based materials, which will be modified aiming to achieve adequate properties for applications. As it regards to the CO2 utilization, RL-4 will be studying the methane bi-reforming of a mixture of CH4 and CO2 into syngas (CO + H2). The RL-5 will focus on the hydrogenation of CO2 into methanol. Techno-economic analysis and environmental assessment will also be applied in the studies of RL-1, RL-4 and RL-5. (AU)