C
Cláudio M. Lousada
Researcher at Royal Institute of Technology
Publications - 43
Citations - 1025
Cláudio M. Lousada is an academic researcher from Royal Institute of Technology. The author has contributed to research in topics: Density functional theory & Adsorption. The author has an hindex of 14, co-authored 37 publications receiving 808 citations. Previous affiliations of Cláudio M. Lousada include Technical University of Lisbon.
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The first stages of oxide growth at the low index Al surfaces (100), (110), (111): clusters and stripes vs. homogeneous growth
TL;DR: A density functional theory investigation of the mechanisms of oxide growth at Al(100), Al(110) and Al(111) up to 1 monolayer coverage of O-atoms suggested that for low coverages, the oxides formed are resemblant of defective α-alumina while the oxide formed at Al (111) is similar to less disordered γ-Alumina and β- alumina.
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Surface chemistry of oxygen on aluminum--Performance of the density functionals: PBE, PBE0, M06, and M06-L.
TL;DR: It is revealed that the PBE and PBE0 functionals have similar difficulties in describing vdW interactions for molecular adsorption of O2 while the M06 functional can give a description of these forces with an accuracy which is at least similar to that of the correction of the D3 type.
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The role of binding energies for phosphorus and sulphur at grain boundaries in copper
TL;DR: In this paper, the segregation energies for P and S atoms at different atomic sites for three symmetric tilt grain boundaries (GB) types: Σ3, Σ5 and Σ11 have been computed using density functional theory.
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Novel process for decontamination and additional valorization of steel making dust processing using two-step correlative leaching
TL;DR: DFT computations showed that the 2D layered structures of MoO3 and WO3 are decisive factors that account for their high solubilites and can contribute to more efficient decontamination of the steel making dusts and will increase the value of recovered components since Mo can be significantly preconcentrated.
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Single vacancies at Σ5, Σ9 and Σ11 grain boundaries of copper and the geometrical factors that affect their site preference
TL;DR: In this paper , the authors present a computational investigation of single vacancy site preference at three high angle low index symmetric tilt GBs of fcc Cu: Σ5(310) [100], 36.9°, Σ9(2 2 ‾ 1 ‾ ) [110], 38.5°, and Σ11(1 1 ) ¼ 3) [110, 129.5] performed with density functional theory (DFT).