A5002126791- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Electrochemical Analysis and Applications
- Machine Learning in Materials Science
- Electrostatics and Colloid Interactions
- High-pressure geophysics and materials
- Quantum, superfluid, helium dynamics
- Electrocatalysts for Energy Conversion
- Molecular Junctions and Nanostructures
- nanoparticles nucleation surface interactions
- Chemical and Physical Properties in Aqueous Solutions
- Iron oxide chemistry and applications
- ZnO doping and properties
- GaN-based semiconductor devices and materials
- Ga2O3 and related materials
- Boron and Carbon Nanomaterials Research
- Thermal and Kinetic Analysis
- Chemical Synthesis and Reactions
- Fuel Cells and Related Materials
- Advanced Physical and Chemical Molecular Interactions
- Various Chemistry Research Topics
- Zeolite Catalysis and Synthesis
- Material Dynamics and Properties
- Radioactive element chemistry and processing
- Microbial Fuel Cells and Bioremediation
Universidade de São Paulo
2007-2025
Universidade Federal do ABC
2016-2023
American Institute for Economic Research
2017
ICTP South American Institute for Fundamental Research
2017
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas
2017
Universidade Estadual Paulista (Unesp)
2017
Centro Regional de Derechos Humanos y Justicia de Género, Corporación Humanas
2017
Centro Universitário Fundação Santo André
2017
Stony Brook University
2012-2015
Technical University of Denmark
2009
We present a computational screening study of ternary metal borohydrides for reversible hydrogen storage based on density functional theory. investigate the stability and decomposition alloys containing 1 alkali atom, Li, Na, or K (M(1)); alkali, alkaline earth 3d/4d transition atom (M(2)) plus two to five (BH(4))(-) groups, i.e., M(1)M(2)(BH(4))(2-5), using number model structures with trigonal, tetrahedral, octahedral, free coordination borohydride complexes. Of over 700 investigated...
One of the standard generalized-gradient approximations (GGAs) in use modern electronic-structure theory [Perdew-Burke-Ernzerhof (PBE) GGA] and a recently proposed modification designed specifically for solids (PBEsol) are identified as particular members family functionals taking their parameters from different properties homogeneous or inhomogeneous electron liquids. Three further this constructed tested, together with original PBE PBEsol, atoms, molecules, solids. We find that PBE, spite...
Pure GaN is known to show a very high photocatalytic water oxidation activity in the UV range. Recently Shen et al. [J. Phys. Chem. C 2010, 114, 13695] have proposed sequence of intermediate steps for process at GaN(101̅0) GaN/water interface. In this contribution we that when spontaneous dissociation occurs, acidity surface can be accurately computed using first principles molecular dynamics simulations. The electronic structure analysis adsorbed and hydroxyl groups shows large differences...
We study the structure and dynamics of liquid water in contact with Pd Au (111) surfaces using ab initio molecular simulations without van der Waals interactions. Our results show that at interface these two metals is very different. For Pd, we observe formation different domains preferred orientations, opposite net interfacial dipoles. One has a large degree in-plane hexagonal order. Au, single domain exists no both metals, strongly dependent on use dispersion forces. The origin structural...
Water–mineral interfaces are important for several environmental, industrial, biological, and geological processes. Gypsum, CaSO4·2H2O, is a widespread mineral of high technological, medical, environmental relevance, but little known about its surface structure interaction with water. A molecular-level understanding gypsum/water interface given here by combined experimental/theoretical study. We investigate the dynamics water adsorbed from vapor on gypsum (010) single-crystal at room...
Eleven density functionals are compared with regard to their performance for the lattice constants of solids. We consider standard functionals, such as local-density approximation and Perdew-Burke-Ernzerhof (PBE) generalized-gradient (GGA), well variations PBE GGA, PBEsol similar PBE-type employing a tighter Lieb-Oxford bound, combinations thereof. On test set 60 solids, we perform system-by-system analysis selected full statistical all them. The impact restoring gradient expansion...
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which difficult to accurately model at the atomic scale. In this study, we employ combined approach of density functional theory and non-equilibrium Green's function methods analyze influence external on properties water adsorbed Au(111) Pd(111) metallic electrodes. Our results demonstrate that while both Au Pd-electrodes induce qualitatively similar structural responses in...
Electronic charges can play a significant role in interaction between water and oxide surfaces, but not much is known about it. In this work, the of single molecule with Fe2O3(0001) surface was studied by DFT+U calculations. To simulate charged slabs we have used two different methodologies: directly changing total number electrons supercell, while using background charge to keep whole slab neutral; including guest atoms that act as donors/acceptors. We find both approaches give similar...
Understanding the local structure of water at interfaces metallic electrodes is a key issue in aqueous-based electrochemistry. Nevertheless realistic simulation such setup challenging, particularly when are maintained different potentials. To correctly compute effect an external bias potential applied to truly semi-infinite surfaces, we combine Density Functional Theory (DFT) and Non-Equilibrium Green's Function (NEGF) methods. This framework allows for out-of-equilibrium calculation forces...
Accurately simulating the properties of bulk water, despite apparent simplicity molecule, is still a challenge. In order to fully understand and reproduce its complex phase diagram, it necessary perform simulations at ab initio level, including quantum mechanical effects both for electrons nuclei. This comes high computational cost, given that structural dynamical tend require long timescales large simulation cells. this work, we evaluate errors density functional theory (DFT)-based...
Haematite (α-Fe2O3) is a potential candidate for photo-electrochemical water splitting. It abundant and its electronic properties fit those needed this kind of device. However, very little known about the intermediate steps photon-induced splitting process. We propose here that surface iron vacancies can be main defects responsible activity haematite in photoelectrochemical reaction. perform DFT+U calculations explicitly add holes to show these are common iron-terminated (0001) surfaces. As...
Molecular dynamics simulations have been used in different scientific fields to investigate a broad range of physical systems. However, the accuracy calculation is based on model considered describe atomic interactions. In particular, ab initio molecular (AIMD) has density functional theory (DFT) and thus limited small systems relatively short simulation time. this scenario, Neural Network Force Fields (NNFFs) an important role, since they provide way circumvent these caveats. work, we NNFFs...
Naphthalenetetracarboxylic diimides (NDIs) are efficient electron acceptors due to their high affinity. They applied in heterogeneous catalysis and organic electronics. In this work, we report, for the first time, synthesis of N,N′-bis[3-(triethoxysilyl)propyl]-1,4,5,8-naphthalenediimide (NDI-silane) as a molecular crystal obtained from recrystallization petroleum ether. The compound is stable air conditions chloroform solution. Its structure was determined by single-crystal X-ray...
An ab initio Monte Carlo (MC) program has been developed, where the total configurational energies at each MC step are obtained via density functional theory using localized numerical orbitals as basis sets. As an initial application we have investigated structural properties of a silicon cluster $({\mathrm{Si}}_{5})$ for different temperatures and estimated its isomerization temperature. In particular, study how this temperature depends on particular choice exchange-correlation functional....
We explore and compare three approximate schemes allowing simple implementation of complex density functionals by making use self-consistent simpler functionals: (i) post-local-density approximation (LDA) evaluation at the LDA densities (or those other functionals) (ii) application a global scaling factor to potential functional, (iii) local that potential. Option is common choice in density-functional calculations. was recently proposed Cafiero Gonzalez [Phys. Rev. A 71, 042505 (2005)]....
We present total energy and force calculations for the (GaN)1-x(ZnO)x alloy. Site-occupancy configurations are generated from Monte Carlo (MC) simulations, on basis of a cluster expansion model proposed in previous study. Local atomic coordinate relaxations surprisingly large magnitude found via density-functional using 432-atom periodic supercell, three representative at x = 0.5. These used to generate bond-length distributions. The configurationally averaged composition-...
We study the structure and dynamics of liquid water in contact with Pd Au (111) surfaces using \emph{ab initio} molecular simulations without van der Waals interactions. Our results show that at interface these two metals is very different. For Pd, we observe formation different domains preferred orientations, opposite net interfacial dipoles. One has a large degree in-plane hexagonal order. single domain exists no both metals, strongly dependent on use dispersion forces. The origin...
The water/electrode interface under an applied bias potential is a challenging out-of-equilibrium phenomenon, which difficult to accurately model at the atomic scale. In this study, we employ combined approach of Density Functional Theory (DFT) and non-equilibrium Green's function (NEGF) methods analyze influence external on properties water adsorbed Au(111) Pd(111) metallic electrodes. Our results demonstrate that while both Au Pd-electrodes induce qualitatively similar structural responses...
An effective treatment of the intramolecular degrees freedom is presented for water, where these modes are decoupled from intermolecular ones, “adiabatically” allowing coordinates to be positioned at their local minimum potential energy surface. We perform ab initio Monte Carlo simulations with configurational energies obtained via density functional theory. study a water dimer as prototype system, and even in this simple case relaxations very important properly describe properties such...