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Computational material science and chemistry

Grant number: 17/11631-2
Support type:Research Grants - Research Centers in Engineering Program
Duration: August 01, 2018 - July 31, 2023
Field of knowledge:Physical Sciences and Mathematics - Chemistry
Cooperation agreement: BG E&P Brasil (Shell Group)
Principal Investigator:Juarez Lopes Ferreira da Silva
Grantee:Juarez Lopes Ferreira da Silva
Home Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil
Company: BG E&P Brasil Ltda
Co-Principal Investigators:Eudes Eterno Fileti ; Kaline Rabelo Coutinho
Assoc. researchers:Adriano Mesquita Alencar ; André Carlos Ponce de Leon Ferreira de Carvalho ; Antonio Gustavo Sampaio de Oliveira Filho ; Ataualpa Albert Carmo Braga ; Cedric Rocha Leão ; Gustavo Enrique de Almeida Prado Alves Batista ; Gustavo Troiano Feliciano ; Leonardo José Amaral de Siqueira ; Luis Gustavo Dias ; Marcos Gonçalves Quiles ; Matheus Paes Lima ; Ricardo Paupitz Barbosa dos Santos ; Ronaldo Cristiano Prati ; Victor Lopez Richard
Associated grant(s):18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC, AP.EMU
Associated scholarship(s):19/05561-7 - A multiscale framework applied to the investigation of CO2 reduction on metallic nanoparticles: the role of size and adsorbate coverage effects, BP.PD
19/08465-9 - Theoretical studies of the CO2 capture in atmospheric gas by porous nanoparticles, BP.MS
19/07656-5 - Water-in-salt electrolytes for supercapacitors applications: valence, size and symmetry of the anions, BP.IC
+ associated scholarships 18/16801-6 - Perovskites based materials for photovoltaics: ranging from quantum dots to crystals, BP.PD
18/17462-0 - Ab-initio study of catalytic activity of bi-dimensional Tungstein Dhicalcogenides in CO2 reduction, BP.IC
18/17460-8 - Investigation of the electronic properties of the materials MQx (m = Cu, Ag, q = s, se, te, x = 0.0 - 2.0) through density functional theory calculations, BP.IC
18/11152-0 - Catalyst design for direct conversion of methane to methanol: an ab initio density functional theory investigation, BP.PD
18/14574-2 - Ab initio investigation of physicochemical properties of nanoflakes of PtS2 due to the size, BP.IC - associated scholarships
FAPESP publication:https://media.fapesp.br/bv/uploads/pdfs/fapesp_uk_SyrovQx_162_163.pdf

Abstract

Much of the energy consumed in the world comes from the burning of petroleum-based fossil fuels (oil diesel, gasoline, kerosene for aviation, and liquefied gas). Beyond the fuels to run our modern society, petroleum is also the raw material of an extensive chain of products, e.g., paraffin, asphalt products, petrochemical naphtha, solvents, plastics, etc. Despite the great importance of fossil fuels, there are several reasons for the research of renewable and new alternative energy sources, which includes environmental problems and the fact that petroleum will exhaust in the future. Therefore, there is a great interest in the use of renewable energy resources such as hydroelectric, biomass, offshore/inland wind, photovoltaics, hydrogen, as well as the development of new energy carriers from the conversion of methane or/and from CO2 captured from air combined with H2 from watersplitting. Due to the large demand, we believe that those technologies will be combined in future to yield a sustainable planet with net-zero emissions, however, our Computational Material Science and Chemistry (CMSC) Division will focus only on few of those pathways. We believe strongly that among all those energy sources, four pathways should be followed, namely, (i) photons to electrons using photovoltaics devices as photovoltaics is expected to contribute with about 30 percent (Shell report) for our energy matrix in future, (ii) energy storage using batteries and ultra(super)capacitors to support inland/offshore wind energy growth, (iii) CO2 capture and conversion to value-added products -- methanol, gasoline-range hydrocarbons, which can provide a crucial role to our future as an environmental problem can be part of the solution, (iv) methane conversion to high density liquid carriers -- methanol, etc., which is expected to play an important role due the large supply of natural gas world-wide. To address those problems, we propose to employ the state-of-the-art in Computational Material Science tools to deliver cutting-edge solutions. For practical organization, we propose nine projects, which includes two projects for photons to electrons conversion based on photovoltaics (in particular perovskites) and photochemistry, two projects to study the conversion of methane and CO2 captured from air to high-value products such as high density energy carriers (methanol) employing porous materials combined with transition-metal finite size particles. For energy storage, we explore batteries and ultra(super)capacitors, in particular, we are interested in beyond-Li technologies and employing cheap ionic conductors. Beyond of the six projects, we proposed three cross-boundary projects with the potential to contribute to the previous six projects, as well as to provide their on solo contribution, which includes: nanocatalysts engineering, fluid dynamics to address the flow of ionic liquids, and machine learning techniques, which will be applied to explore theoretical and experimental data from the remaining three Divisions. Therefore, our Division combined with the additional three Center Divisions have a great potential to yield important contributions to the generation of New Energies. (AU)

Articles published in other media outlets (1 total):
Treinamento técnico em desenvolvimento de fotocatalisadores com bolsa da FAPESP 

Scientific publications (19)
(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)
MOURA TORQUATO, LILIAN D.; PASTRIAN, FABIAN A. C.; LIMA PERINI, JOAO A.; IRIKURA, KALLYNI; BATISTA, ANA PAULA DE L.; DE OLIVEIRA-FILHO, ANTONIO G. S.; CORDOBA DE TORRESI, SUSANA I.; BOLDRIN ZANONI, MARIA V. Relation between the nature of the surface facets and the reactivity of Cu2O nanostructures anchored on TiO2NT@PDA electrodes in the photoelectrocatalytic conversion of CO2 to methanol. APPLIED CATALYSIS B-ENVIRONMENTAL, v. 261, FEB 2020. Web of Science Citations: 0.
DA SILVA, AUGUSTO C. H.; CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F. Edge, size, and shape effects on WS2, WSe2, and WTe2 nanoflake stability: design principles from an ab initio investigation. Physical Chemistry Chemical Physics, v. 21, n. 41, p. 23076-23084, NOV 7 2019. Web of Science Citations: 0.
NETO, ANTENOR; FILETI, EUDES. An atomistic physico-chemical description of acetonitrile/tricyanomethanide based electrolytes. JOURNAL OF MOLECULAR LIQUIDS, v. 292, OCT 15 2019. Web of Science Citations: 0.
DE LIMA BATISTA, ANA PAULA; DE OLIVEIRA-FILHO, ANTONIO G. S.; BRAGA, ATAUALPA A. C. Unveiling the potential of scandium complexes for methane C-H bond activation: a computational study. NEW JOURNAL OF CHEMISTRY, v. 43, n. 31, p. 12257-12263, AUG 21 2019. Web of Science Citations: 0.
FILETI, EUDES ETERNO; COLHERINHAS, GUILHERME. Investigating the asymmetry in the EDL response of C-60/graphene supercapacitors. Physical Chemistry Chemical Physics, v. 21, n. 28, p. 15362-15371, JUL 28 2019. Web of Science Citations: 0.
LEMOS PEREIRA, GUILHERME FERREIRA; PEREIRA, RAFAEL GUIMARAES; SALANNE, MATHIEU; AMARAL SIQUEIRA, LEONARDO JOSE. Molecular Dynamics Simulations of Ether-Modified Phosphonium Ionic Liquid Confined in between Planar and Porous Graphene Electrode Models. Journal of Physical Chemistry C, v. 123, n. 17, p. 10816-10825, MAY 2 2019. Web of Science Citations: 0.
MENDES, PAULO C. D.; COSTA-AMARAL, RAFAEL; GOMES, JANAINA F.; DA SILVA, JUAREZ L. F. The influence of hydroxy groups on the adsorption of three-carbon alcohols on Ni(111), Pd(111) and Pt(111) surfaces: a density functional theory study within the D3 dispersion correction. Physical Chemistry Chemical Physics, v. 21, n. 16, p. 8434-8444, APR 28 2019. Web of Science Citations: 0.
BASTOS, CARLOS M. O.; BESSE, RAFAEL; DA SILVA, JUAREZ L. F.; SIPAHI, GUILHERME M. Ab initio investigation of structural stability and exfoliation energies in transition metal dichalcogenides based on Ti-, V-, and Mo-group elements. PHYSICAL REVIEW MATERIALS, v. 3, n. 4 APR 10 2019. Web of Science Citations: 1.
BATISTA, KRYS E. A.; DA SILVA, JUAREZ L. F.; PIOTROWSKI, MAURICIO J. Adsorption of CO, NO, and H-2 on the Pd(n)Au(55-n )Nanoclusters: A Density Functional Theory Investigation within the van der Waals D3 Corrections. Journal of Physical Chemistry C, v. 123, n. 12, p. 7431-7439, MAR 28 2019. Web of Science Citations: 0.
GUEDES-SOBRINHO, DIEGO; WANG, WEIQI; HAMILTON, IAN P.; DA SILVA, JUAREZ L. F.; GHIRINGHELLI, LUCA M. (Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite Temperature. Journal of Physical Chemistry Letters, v. 10, n. 3, p. 685-692, FEB 7 2019. Web of Science Citations: 2.
LIMA, MATHEUS P.; CABRAL, L.; MARGAPOTI, EMANUELA; MAHAPATRA, SUDDHASATTA; DA SILVA, JUAREZ L. F.; HARTMANN, FABIAN; HOEFLING, SVEN; MARQUES, GILMAR E.; LOPEZ-RICHARD, VICTOR. Defect-induced magnetism in II-VI quantum dots. Physical Review B, v. 99, n. 1 JAN 22 2019. Web of Science Citations: 0.
CABRAL, LUIS; ARAGON, FERMIN H.; VILLEGAS-LELOVSKY, LEONARDO; LIMA, MATHEUS P.; MACEDO, WALDEMAR A. A.; DA SILVA, JUAREZ L. F. Tuning the Magnetic Properties of FeCo Thin Films through the Magnetoelastic Effect Induced by the Au Underlayer Thickness. ACS APPLIED MATERIALS & INTERFACES, v. 11, n. 1, p. 1529-1537, JAN 9 2019. Web of Science Citations: 1.
MUCELINI, JOHNATAN; COSTA-AMARAL, RAFAEL; SEMINOVSKI, YOHANNA; DA SILVA, JUAREZ L. F. Ab initio investigation of the formation of ZrO2-like structures upon the adsorption of Zr-n on the CeO2(111) surface. Journal of Chemical Physics, v. 149, n. 24 DEC 28 2018. Web of Science Citations: 0.
ZIBORDI-BESSE, LARISSA; SEMINOVSKI, YOHANNA; ROSALINO, ISRAEL; GUEDES-SOBRINHO, DIEGO; DA SILVA, JUAREZ L. F. Physical and Chemical Properties of Unsupported (MO2)(n) Clusters for M = Ti, Zr, or Ce and n=1-15: A Density Functional Theory Study Combined with the Tree-Growth Scheme and Euclidean Similarity Distance Algorithm. Journal of Physical Chemistry C, v. 122, n. 48, p. 27702-27712, DEC 6 2018. Web of Science Citations: 2.
CATURELLO, NAIDEL A. M. S.; BESSE, RAFAEL; DA SILVA, AUGUSTO C. H.; GUEDES-SOBRINHO, DIEGO; LIMA, MATHEUS P.; DA SILVA, JUAREZ L. F. Ab Initio Investigation of Atomistic Insights into the Nanoflake Formation of Transition-Metal Dichalcogenides: The Examples of MoS2, MoSe2, and MoTe2. Journal of Physical Chemistry C, v. 122, n. 47, p. 27059-27069, NOV 29 2018. Web of Science Citations: 1.
CHABAN, VITALY V.; ANDREEVA, NADEZHDA A.; FILETI, EUDES ETERNO. Graphene/ionic liquid ultracapacitors: does ionic size correlate with energy storage performance?. NEW JOURNAL OF CHEMISTRY, v. 42, n. 22, p. 18409-18417, NOV 21 2018. Web of Science Citations: 3.
COLHERINHAS, GUILHERME; MALASPINA, THACIANA; FILETI, EUDES ETERNO. Storing Energy in Biodegradable Electrochemical Supercapacitors. ACS OMEGA, v. 3, n. 10, p. 13869-13875, OCT 2018. Web of Science Citations: 4.
PAULISTA NETO, ANTENOR J.; FILETI, EUDES ETERNO. Differential Capacitance and Energetics of the Electrical Double Layer of Graphene Oxide Supercapacitors: Impact of the Oxidation Degree. Journal of Physical Chemistry C, v. 122, n. 38, p. 21824-21832, SEP 27 2018. Web of Science Citations: 6.
BESSE, RAFAEL; CATURELLO, NAIDEL A. M. S.; BASTOS, CARLOS M. O.; GUEDES-SOBRINHO, DIEGO; LIMA, MATHEUS P.; SIPAHI, GUILHERME M.; DA SILVA, JUAREZ L. F. Size-Induced Phase Evolution of MoSe2 Nanoflakes Revealed by Density Functional Theory. Journal of Physical Chemistry C, v. 122, n. 35, p. 20483-20488, SEP 6 2018. Web of Science Citations: 4.

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