Juan A. Santana
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View article: Enhancing Oxygen Reduction Reaction on Mn-Doped ZnO Catalysts: Structural, Electronic, and Mechanistic Insights for Selective Peroxide Production
Enhancing Oxygen Reduction Reaction on Mn-Doped ZnO Catalysts: Structural, Electronic, and Mechanistic Insights for Selective Peroxide Production Open
In this work, we investigate manganese-doped ZnO catalysts for the oxygen reduction reaction (ORR) in alkaline media, combining structural characterization, electrochemical analysis, and density functional theory (DFT) calculations. XRD co…
View article: Lithium Tetraborate as a Neutron Scintillation Detector: A Review
Lithium Tetraborate as a Neutron Scintillation Detector: A Review Open
This review explores the potential implementation of lithium tetraborate (Li2B4O7) as a scintillator medium for neutron detection applications. Several characteristics required for the neutron detection process suggest that Li2B4O7 could b…
View article: Density Functional Calculations of the Sequential Adsorption of Hydrogen on Single Atom and Small Clusters of Pd and Pt Supported on Au(111)
Density Functional Calculations of the Sequential Adsorption of Hydrogen on Single Atom and Small Clusters of Pd and Pt Supported on Au(111) Open
We have used density functional theory calculations to study the sequential adsorption of hydrogen on Pd and Pt atomic site catalysts such as single atom alloy catalyst (SAAC), single atom catalyst (SAC), and single clusters catalyst (SCC)…
View article: Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations
Atomic Structures of Single-Layer Nanoislands of Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au Supported on Au(111) from Density Functional Theory Calculations Open
View article: Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods
Simulation of metal-supported metal-Nanoislands: A comparison of DFT methods Open
View article: Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions
Linear Correlation Models for the Redox Potential of Organic Molecules in Aqueous Solutions Open
In this study we use the molecular orbital energy approximation (MOEA) and the energy difference approximation (EDA) to build linear correlation models for the redox potentials of 53 organic compounds in aqueous solutions. The molecules ev…
View article: DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2
DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2 Open
When exposed to environmental conditions, LCO can release Co cations, a known toxicant. In this study, we build on previous work (Bennett et al., Environ. Sci. Technol., 52, 5792-5802, 2018, Bennett et al., Inorg. Chem., 57, 13300-13311, 2…
View article: DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2
DFT and Thermodynamics Calculations of Surface Cation Release in LiCoO2 Open
When exposed to environmental conditions, LCO can release Co cations, a known toxicant. In this study, we build on previous work (Bennett et al., Environ. Sci. Technol., 52, 5792-5802, 2018, Bennett et al., Inorg. Chem., 57, 13300-13311, 2…
View article: Relativistic MR-MP Energy Levels for L-shell Ions of Sulfur and Argon
Relativistic MR-MP Energy Levels for L-shell Ions of Sulfur and Argon Open
Calculated level energies for valence and K-vacancy states are provided for the ion series S vii –S xiv and Ar ix –Ar xvi . The calculations were performed with the relativistic Multi-Reference Møller–Plesset Perturbation Theory method (MR…
View article: Intercombination Transitions in the n = 4 Shell of Zn-, Ga-, and Ge-Like Ions of Elements Kr through Xe
Intercombination Transitions in the n = 4 Shell of Zn-, Ga-, and Ge-Like Ions of Elements Kr through Xe Open
Earlier beam-foil measurements have targeted 4s-4p intercombination transitions in the Zn-, Ga- and Ge-like ions of Nb (Z=41), Mo (Z=42), Rh (Z=44), Ag (Z=47) and I (Z=53). At the time, the spectra were calibrated with literature data on p…
View article: Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene
Diffusion quantum Monte Carlo and density functional calculations of the structural stability of bilayer arsenene Open
We have studied the structural stability of monolayer and bilayer arsenene (As) in the buckled (b) and washboard (w) phases with diffusion quantum Monte Carlo (DMC) and density functional theory (DFT) calculations. DMC yields cohesive ener…
View article: Relativistic MR–MP Energy Levels for L-shell Ions of Silicon
Relativistic MR–MP Energy Levels for L-shell Ions of Silicon Open
Level energies are reported for Si v , Si vi , Si vii , Si viii , Si ix , Si x , Si xi , and Si xii . The energies have been calculated with the relativistic Multi-Reference Møller–Plesset Perturbation Theory method and include valence and…
View article: Pseudopotentials for quantum Monte Carlo studies of transition metal oxides
Pseudopotentials for quantum Monte Carlo studies of transition metal oxides Open
Quantum Monte Carlo (QMC) calculations of transition metal oxides are partially limited by the availability of high-quality pseudopotentials that are both accurate in QMC and compatible with major plane-wave electronic structure codes. We …
View article: Many-body <i>ab initio</i> diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO
Many-body <i>ab initio</i> diffusion quantum Monte Carlo applied to the strongly correlated oxide NiO Open
We present a many-body diffusion quantum Monte Carlo (DMC) study of the bulk and defect properties of NiO. We find excellent agreement with experimental values, within 0.3%, 0.6%, and 3.5% for the lattice constant, cohesive energy, and bul…
View article: Electrochemical Hydrogen Oxidation on Pt(100): a Combined Direct Molecular Dynamics/Density Functional Theory Study
Electrochemical Hydrogen Oxidation on Pt(100): a Combined Direct Molecular Dynamics/Density Functional Theory Study Open
View article: Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo Open
We have applied the many-body ab initio diffusion quantum Monte Carlo (DMC) method to study Zn and ZnO crystals under pressure and the energetics of the oxygen vacancy, zinc interstitial, and hydrogen impurities in ZnO. We show that DMC is…