The consumption of oil and its chemical derivatives have increased year by year due to the population increasing and demands for a confortable life world wide, and hence, new energy sources are required. Among several possible energy sources, natural gas has attracted attention in the last years. Natural gas is composed almost entirely of methane, CH4, and despite the abundance of natural gas reserves, the direct use of gaseous methane is limited, since it depends on particular technologies for its transport as well as for its liquefaction. A feasible alternative to overcome those problems could be the transformation of methan in value-adaed chemical products, in which methanol is one of the viable and desirable product for this purpose. However, the direct synthesis of methanol from methane, at high selectivity and yield is still one of the most significant catalysis challenges. Nowadays, methanol is indirectly obtained from natural gas in a two-step highly energetic process (syngas). The first step occurs with the total methane combustion, and therefore, methanol is produced by Fisher-Tropsch synthesis, in which both steps are catalyzed by transition metals (Ni, Zn-CuO in Al2 O3, respectively). The syngas pathway is not yet fully elucidated, and many questions remain open to being solved to improve both selectivity and yield of this process. However, the development of new processes to obtain methanol directly from methane (DMTM) is necessary economically and ecologically and has attracted attention not only from the scientific community but also from the industrial sector, in which searches for new and less expensive process but with desirable high yield and selectivity in comparison with the syngas process. For this reason, a range of transition metal catalysts has been studied to mimic the monooxygenase enzyme catalytic activity, which naturally converts methanedirectly into methanol under mild conditions. Althought, as in the syngas, there is a significant lack in specific, systematic, and exceptionally high-quality studies to elucidate the DMTM process to establish the best class of transition metal catalysts and which factors can modulate both parameters yield and selectivity, including temperature effects. In this context, the present project aims to elucidate and investigate, through a computational approach based on density functional theory, a range of transition metal catalysts such as transition-metal nanoclusters in both syngas and DMTM processes to obtain methanol from methane. For this purpose, configuration analysis will be carried out for adsorbates, structural, energetic and electronic, as well as investigating the temperature effect in these processes. Throughout the project, we intend to contribute significantly with the scientific community by publishing quality publications and exposing the results, aiming to elucidate the current issues that are still not addressed that make methanol obtained with high yield and selectivity one of the most significant challenges of catalysis.
News published in Agência FAPESP Newsletter about the scholarship: