464 citations · 1.8k across the 24 of their papers we have counts for
24 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…
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…
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…
Functionalized few-layer silicene nanosheets: density functional theory on stability, structural, and electronic properties
Bruno Ipaves, João F. Justo, Lucy V. C. Assali
Using density functional theory calculations, we investigated the properties of few-layer silicene nanosheets, namely bilayers and trilayers, functionalized with group-III or group…
Carbon-related Bilayers: Nanoscale Building Blocks for Self-Assembly Nanomanufacturing
B. Ipaves, J. F. Justo, L. V. C. Assali
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resul…