4lessCH4 · Rational Design of Ceria-Supported Non-Noble Metal Nanoalloys as Catalysts for the Selective Direct Conversion of Methane to Methanol

Rational Design of Ceria-Supported Non-Noble Metal Nanoalloys as Catalysts for the Selective Direct Conversion of Methane to Methanol

Catalysis has contributed strongly to human well-being as a result of the concomitant great advances made in recent years in industrial, agricultural, energy and health technologies. However, rapid global industrialization, coupled with population growth and a concomitant increase in energy consumption, have caused a major threat to the environment due to a massive increase in the production and ventilation of poisonous and dangerous pollutants. Therefore, it is necessary to rethink chemical production and refinery methodologies, with the consequent need for new catalytic approaches. Future chemical production requires radically new types of catalysts and catalytic technologies. In this sense, the advanced design of new catalysts is one of the most fundamental objectives, but it is extremely challenging due to the complexity of the powder-based catalysts of industrial relevance. In general, fundamental studies are performed using experimental or theoretical model catalysts of increasing complexity to disentangle the effects of the multiple variables that influence catalytic performance. The activity of heterogeneous catalysts depends on an optimized interaction of their microstructure and chemical interface with the reaction environment. Achieving the optimal microstructure for any particular catalytic process, therefore, requires a substantial effort in terms of synthesis and characterization, and is very challenging. Furthermore, fundamental knowledge of the structure ↔ reactivity relationships that can be obtained prior to catalyst synthesis from computational studies is essential for the rational design of efficient catalysts. In this sense, the 4lessch4 project addresses the conversion of methane (CH4), which is a powerful greenhouse gas, to methanol (CH3OH) that can be used as a liquid fuel as well as a solvent for the production of inks, adhesives, and colorants. The direct oxidation of methane into methanol at low temperatures has long been a holy grail of catalysis. The conversion of methane to methanol is difficult because the reaction typically progresses all the way to yield CO and/or CO2. We show theoretical results that indicate that a catalyst consisting of bimetallic NiCu nanoparticles supported on CeO2 can convert methane to methanol with higher selectivity than other catalysts such as Ni/CeO2. This is due to the fact that two metals are combined where Ni favors, while Cu disfavors, the breaking of the C-H bond. By selecting the correct composition of the NiCu nanoparticles, we are able to convert methane to methanol in a more efficient way.

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