333 citations · 675 across the 21 of their papers we have counts for
21 papers
Enhancing catalyst activity of two-dimensional CN through doping for the hydrogen evolution reaction
Bruno Ipaves, João F. Justo, James M. de Almeida +2
This study investigates the structural, electronic, and catalytic properties of pristine and doped CN nanosheets as potential electrocatalysts for the hydrogen evolution re…
Probing crystal structure at the atomic level: Insights from PAC spectroscopy and ab-initio studies
P. Rocha-Rodrigues, I. P. Miranda, S. S. M. Santos +8
Perturbed angular correlation spectroscopy combined with electronic structure calculations is used to unravel the structural phase transition path from the low-temperat…
Electrical conductivity of MgSiO3 at high temperatures and pressures: implications for the Earth's mantle
Samuel S. M. Santos, Lucy V. C. Assali, João F. Justo
The electrical conductivity of magnesium silicate MgSiO3 has been studied, using the framework of the first-principles density functional theory and the Boltzmann transport theory,…
Doped 2D diamond: properties and applications
Bruno Ipaves, João F. Justo, Biplab Sanyal +1
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond CX (X = B or N) nanosheets in both AA…
Pressure-Induced Phase Transformations of Quasi-2D SrHfO
M. C. B. Barbosa, E. Lora da Silva, P. Neenu Lekshmi +5
We present an \textit{ab-initio} study of the quasi-2D layered perovskite SrHfO com\-pound, performed within the framework of the Density Functional Theory and lattice…
Aluminum functionalized silicene: a potential anode material for alkali metal ion batteries
Bruno Ipaves, João F. Justo, Lucy V. C. Assali
We have investigated the possibility of using aluminum functionalized silicene trilayers (ABC-SiAl) as an anode material for alkali metal ion batteries (AMIBs). First, we s…