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Catalyst Design for Direct Conversion of Methane to Methanol: An Ab Initio Density Functional Theory Investigation

Grant number: 18/11152-0
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): September 01, 2018
Effective date (End): August 31, 2021
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Juarez Lopes Ferreira da Silva
Grantee:Karla Furtado Andriani
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Associated research grant:17/11631-2 - Computational material science and chemistry, AP.PCPE


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.

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Scientific publications (6)
(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)
MORAIS, FELIPE ORLANDO; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F. Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 7, p. 3411-3420, JUL 26 2021. Web of Science Citations: 0.
MUCELINI, JOHNATAN; QUILES, MARCOS G.; PRATI, RONALDO C.; DA SILVA, JUAREZ L. F. Correlation-Based Framework for Extraction of Insights from Quantum Chemistry Databases: Applications for Nanoclusters. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 61, n. 3, p. 1125-1135, MAR 22 2021. Web of Science Citations: 0.
FELICIO-SOUSA, PRISCILLA; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F. Ab initio investigation of the role of the d-states occupation on the adsorption properties of H-2, CO, CH4 and CH3OH on the Fe-13, Co-13, Ni-13 and Cu-13 clusters dagger. Physical Chemistry Chemical Physics, MAR 2021. Web of Science Citations: 0.
ANDRIANI, KARLA FURTADO; MUCELINI, JOHNATAN; DA SILVA, JUAREZ L. F. Methane dehydrogenation on 3d 13-atom transition-metal clusters: A density functional theory investigation combined with Spearman rank correlation analysis. FUEL, v. 275, SEP 1 2020. Web of Science Citations: 0.
OZORIO, MAILDE S.; ANDRIANI, KARLA F.; DA SILVA, JUAREZ L. F. A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO2)(6)cluster. Physical Chemistry Chemical Physics, v. 22, n. 25, p. 14099-14108, JUL 7 2020. Web of Science Citations: 0.
FELICIO-SOUSA, PRISCILLA; MUCELINI, JOHNATAN; ZIBORDI-BESSE, LARISSA; ANDRIANI, KARLA F.; SEMINOVSKI, YOHANNA; PRATI, RONALDO C.; DA SILVA, JUAREZ L. F. Ab initio insights into the structural, energetic, electronic, and stability properties of mixed CenZr15-nO30 nanoclusters. Physical Chemistry Chemical Physics, v. 21, n. 48, p. 26637-26646, DEC 28 2019. Web of Science Citations: 0.

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