Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with …
M Gerosa, CE Bottani, C Di Valentin… - Journal of Physics …, 2018 - iopscience.iop.org
Understanding the electronic structure of metal oxide semiconductors is crucial to their
numerous technological applications, such as photoelectrochemical water splitting and solar …
numerous technological applications, such as photoelectrochemical water splitting and solar …
Deep vs shallow nature of oxygen vacancies and consequent -type carrier concentrations in transparent conducting oxides
The source of n-type conductivity in undoped transparent conducting oxides has been a
topic of debate for several decades. The point defect of most interest in this respect is the …
topic of debate for several decades. The point defect of most interest in this respect is the …
Bulk and surface contributions to ionisation potentials of metal oxides
Determining the absolute band edge positions in solid materials is crucial for optimising their
performance in wide‐ranging applications including photocatalysis and electronic devices …
performance in wide‐ranging applications including photocatalysis and electronic devices …
Defect formation in In 2 O 3 and SnO 2: A new atomistic approach based on accurate lattice energies
We present a consistent interatomic force field for indium sesquioxide (In2O3) and tin
dioxide (SnO2) that has been derived to reproduce lattice energies and, consequently, the …
dioxide (SnO2) that has been derived to reproduce lattice energies and, consequently, the …
Solution-Processed SrOx-Gated Oxide Thin-Film Transistors and Inverters
In this paper, high-k strontium oxide (SrO x) dielectric thin films were fabricated using simple
and low-cost solution process. The formation and properties of SrO x thin films annealed at …
and low-cost solution process. The formation and properties of SrO x thin films annealed at …
The tendency of supports to generate oxygen vacancies and the catalytic performance of Ni/ZrO 2 and Ni/Mg (Al) O in CO 2 methanation
OEE Espino, PC Zonetti, RR Celin, LT Costa… - Catalysis Science & …, 2022 - pubs.rsc.org
Ni/ZrO2, Ni/Mg (Al) O, and Ni/SiO2 catalysts were employed in CO2 methanation. The
catalysts were characterized by XPS, XRF, XRD (Rietveld refinement method), TPR, EPR …
catalysts were characterized by XPS, XRF, XRD (Rietveld refinement method), TPR, EPR …
Interplay between Valence Band Tuning and Redox Stability in SnTiO3: Implications for Directed Design of Photocatalysts
L Diehl, DH Fabini, NM Vargas-Barbosa… - Chemistry of …, 2021 - ACS Publications
Directed design of new photocatalysts remains a challenging task in materials chemistry.
One approach in metal oxides is to engineer the bulk electronic structure to achieve …
One approach in metal oxides is to engineer the bulk electronic structure to achieve …
Understanding the advantage of hexagonal WO 3 as an efficient photoanode for solar water splitting: a first-principles perspective
Polycrystalline WO3 has been suggested as an alternative photoanode material for the
water splitting reaction. However, the band gap and band edge positions of the most …
water splitting reaction. However, the band gap and band edge positions of the most …
DFT study of ethanol adsorption on CaO (0 0 1) surface
V Orazi, A Juan, EA Gonzalez, JM Marchetti… - Applied Surface …, 2020 - Elsevier
Abstract Ethanol adsorption on CaO (0 0 1) surface at low coverage is studied using Density
Functional Theory (DFT) calculations with van der Waals corrections. We investigated the …
Functional Theory (DFT) calculations with van der Waals corrections. We investigated the …