Heterogeneous nanocatalysis: computational simulation of supported nanoparticles

• Grant number: 14/14271-9
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: December 01, 2014
• End date: November 30, 2017
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Gustavo Martini Dalpian
• Grantee: Fabio Negreiros Ribeiro
• Host Institution: Centro de Ciências Naturais e Humanas (CCNH). Universidade Federal do ABC (UFABC). Ministério da Educação (Brasil). Santo André , SP, Brazil
• Associated research grant: 11/19924-2 - Study and development of advanced novel materials: electronic, magnetic and nanostructured: an interdisciplinary approach, AP.TEM

Abstract

In this project we will apply first principle methods in the study of the properties of nanoparticles (metallic and semiconductor) adsorbed on surfaces, such as graphene and oxide. This type of system is of the utmost importance in catalytic processes. We hope to understand how the properties of these systems change when they are submitted to different temperatures and exposed to different environments / solutions. We will begin our study adsorbing Au/Pt metallic nanoparticles on perfect graphene/MgO surfaces and we then proceed to more complex and challenging systems such as ZnO oxide nanoparticles deposited on ZnO/WO3 surfaces.

Scientific publications

(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)

SANTOS, JACIARA C. C.; NEGREIROS, FABIO R.; PEDROZA, LUANA S.; DALPIAN, GUSTAVO M.; MIRANDA, PAULO B.. Interaction of Water with the Gypsum (010) Surface: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and Ab Initio Molecular Dynamics. Journal of the American Chemical Society, v. 140, n. 49, p. 17141-17152, DEC 12 2018. (18/13753-0, 11/19924-2, 14/01595-0, 14/14271-9)