Theoretical prediction of the structure, thermodynamic stability, electronic, and reactivity properties of nanoclusters

• Grant number: 13/21045-2
• Support Opportunities: Regular Research Grants
• Start date: March 01, 2014
• End date: February 29, 2016
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Juarez Lopes Ferreira da Silva
• Grantee: Juarez Lopes Ferreira da Silva
• Host Institution: Instituto de Química de São Carlos (IQSC). Universidade de São Paulo (USP). São Carlos , SP, Brazil

Abstract

The development of new catalysts is a constant goal in catalysis, which affects the productionof an infinity number of industrialized products. Thus, there is a great interest tounderstand, predict, and tune the physical and chemical properties of catalyst compounds,which is an essencial step to design new materials that can help to improve the turn overof chemical reactions and decrease production cost. Along two decades, a large number ofachievements have been made in the field of nanoscience, and nowadays, it is possible to controlthe synthesis of transition-metal (TM) nanoclusters as a function of size (atom by atom),shape, and composition. However, our atom-level understanding of the atomic structure, thermodynamicstability, electronic, and reactivity properties of TM nanoclusters as a functionof size is far from satisfactory due to the challenges to study nano systems, e.g., What isthe atomic structure of a binary TM composed by 48 Pt and 35 Au atoms in gas-phase andunder environmental condictions? Over the years, computational material science based onAb-Initio (First-Principles) calculations have made significant progress with the developmentsof theoretical approaches and algorithms adapted for modern computer architectures, whichhave been widely employed to obtain an atom-level understanding of physical and chemicalprocessess in material science. (AU)

Scientific publications

(12)

(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)

SABINO, FERNANDO P.; BESSE, RAFAEL; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M = Al, Ga, In). Physical Review B, v. 92, n. 20, NOV 23 2015. (13/21045-2)

GUEDES-SOBRINHO, DIEGO; CHAVES, ANDERSON S.; PIOTROWSKI, MAURICIO J.; DA SILVA, JUAREZ L. F.. Density functional investigation of the adsorption effects of PH3 and SH2 on the structure stability of the Au-55 and Pt-55 nanoclusters. Journal of Chemical Physics, v. 146, n. 16, APR 28 2017. (13/15112-9, 13/21045-2)

BASTOS, CARLOS M. O.; SABINO, FERNANDO P.; SIPAHI, GUILHERME M.; DA SILVA, JUAREZ L. F.. A comprehensive study of g-factors, elastic, structural and electronic properties of III-V semiconductors using hybrid-density functional theory. Journal of Applied Physics, v. 123, n. 6, FEB 14 2018. (13/21045-2)

SABINO, FERNANDO P.; OLIVEIRA, LUIZ N.; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Tuning the optical bandgap in multi-cation compound transparent conducting-oxides: The examples of In2ZnO4 and In4Sn3O12. Journal of Applied Physics, v. 123, n. 5, FEB 7 2018. (13/21045-2)

CEZAR, HENRIQUE M.; RONDINA, GUSTAVO G.; DA SILVA, JUAREZ L. F.. Parallel tempering Monte Carlo combined with clustering Euclidean metric analysis to study the thermodynamic stability of Lennard-Jones nanoclusters. Journal of Chemical Physics, v. 146, n. 6, FEB 14 2017. (13/21045-2, 12/20890-8)

SABINO, F. P.; DE OLIVEIRA, LUIZ NUNES; DA SILVA, JUAREZ L. F.. Role of atomic radius and d-states hybridization in the stability of the crystal structure of M2O3 (M = Al, Ga, In) oxides. Physical Review B, v. 90, n. 15, OCT 29 2014. (13/21045-2)

SEMINOVSKI, YOHANNA; AMARAL, RAFAEL C.; TERESHCHUK, POLINA; DA SILVA, JUAREZ L. F.. The role of the anionic and cationic pt sites in the adsorption site preference of water and ethanol on defected Pt-4/Pt(111) substrates: A density functional theory investigation within the D3 van der waals corrections. Surface Science, v. 667, p. 84-91, JAN 2018. (13/21045-2, 14/02213-4)

FERNANDEZ, PABLO S.; GOMES, JANAINA FERNANDES; ANGELUCCI, CAMILO A.; TERESHCHUK, POLINA; MARTINS, CAUE A.; CAMARA, GIUSEPPE A.; MARTINS, MARIA E.; DA SILVA, JUAREZ L. F.; TREMILIOSI-FILHO, GERMANO. Establishing a Link between Well-Ordered Pt(100) Surfaces and Real Systems: How Do Random Superficial Defects Influence the Electro-oxidation of Glycerol?. ACS CATALYSIS, v. 5, n. 7, p. 4227-4236, JUL 2015. (13/13749-0, 13/21045-2, 13/16930-7, 14/01362-6)

PIOTROWSKI, MAURICIO J.; UNGUREANU, CRINA G.; TERESHCHUK, POLINA; BATISTA, KRYS E. A.; CHAVES, ANDERSON S.; GUEDES-SOBRINHO, DIEGO; DA SILVA, JUAREZ L. F.. Theoretical Study of the Structural, Energetic, and Electronic Properties of 55-Atom Metal Nanoclusters: A DFT Investigation within van der Waals Corrections, Spin-Orbit Coupling, and PBE plus U of 42 Metal Systems. Journal of Physical Chemistry C, v. 120, n. 50, p. 28844-28856, DEC 22 2016. (13/15112-9, 13/21045-2)

SABINO, FERNANDO P.; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Optical and fundamental band gaps disparity in transparent conducting oxides: new findings for the In2O3 and SnO2 systems. JOURNAL OF PHYSICS-CONDENSED MATTER, v. 29, n. 8, MAR 1 2017. (13/21045-2)

SABINO, F. P.; DE OLIVEIRA, LUIZ NUNES; DA SILVA, JUAREZ L. F.. Role of atomic radius and d-states hybridization in the stability of the crystal structure of M2O3 (M = Al, Ga, In) oxides. PHYSICAL REVIEW B, v. 90, n. 15, p. 7-pg., 2014-10-29. (13/21045-2)

SABINO, FERNANDO P.; BESSE, RAFAEL; OLIVEIRA, LUIZ NUNES; WEI, SU-HUAI; DA SILVA, JUAREZ L. F.. Origin of and tuning the optical and fundamental band gaps in transparent conducting oxides: The case of M2O3(M = Al, Ga, In). Physical Review B, v. 92, n. 20, p. 7-pg., 2015-11-23. (13/21045-2)