| 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 |
| City of the host institution: | São Carlos |
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)
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