Thin-film processing routes for combinatorial materials investigations—a review
PJ McGinn - ACS Combinatorial Science, 2019 - ACS Publications
High-throughput combinatorial investigations are transforming materials discovery, phase
diagram development, and processing optimization. Thin-film deposition techniques are …
diagram development, and processing optimization. Thin-film deposition techniques are …
Key role of paracrystalline motifs on iridium oxide surfaces for acidic water oxidation
Water electrolysis using proton exchange membrane technology offers an ideal process for
green hydrogen production, but widespread deployment is inhibited by insufficient catalyst …
green hydrogen production, but widespread deployment is inhibited by insufficient catalyst …
Metastability at defective metal oxide interfaces and nanoconfined structures
V Esposito, IE Castelli - Advanced Materials Interfaces, 2020 - Wiley Online Library
Most of the paradigms in materials science and technology firmly rely on equilibrium
materials, ie, phases with the lowest Gibbs energy under thermodynamic conditions. In …
materials, ie, phases with the lowest Gibbs energy under thermodynamic conditions. In …
Computational approach for epitaxial polymorph stabilization through substrate selection
H Ding, SS Dwaraknath, L Garten… - … applied materials & …, 2016 - ACS Publications
With the ultimate goal of finding new polymorphs through targeted synthesis conditions and
techniques, we outline a computational framework to select optimal substrates for epitaxial …
techniques, we outline a computational framework to select optimal substrates for epitaxial …
Effect of IrO6 Octahedron Distortion on the OER Activity at (100) IrO2 Thin Film
G Buvat, MJ Eslamibidgoli, AH Youssef… - ACS …, 2019 - ACS Publications
The (100) crystallographic plane is the most active facet of iridium dioxide (IrO2) for the
oxygen evolution reaction (OER). Pulsed laser deposition was used to grow (100) IrO2 on a …
oxygen evolution reaction (OER). Pulsed laser deposition was used to grow (100) IrO2 on a …
Investigating the Energetic Ordering of Stable and Metastable TiO2 Polymorphs Using DFT+U and Hybrid Functionals
MT Curnan, JR Kitchin - The Journal of Physical Chemistry C, 2015 - ACS Publications
Prediction of transition metal oxide BO2 (B= Ti, V, etc.) polymorph energetic properties is
critical to tunable material design and identifying thermodynamically accessible structures …
critical to tunable material design and identifying thermodynamically accessible structures …
Two-Dimensional Hexagonal Sheet of TiO2
We report the ab initio discovery of a novel putative ground state for quasi two-dimensional
TiO2 through a structural search using the minima hopping method with an artificial neural …
TiO2 through a structural search using the minima hopping method with an artificial neural …
Towards accurate prediction of catalytic activity in IrO 2 nanoclusters via first principles-based variable charge force field
IrO2 is one of the most efficient electrocatalysts for the oxygen evolution reaction (OER), and
also has other applications such as in pH sensors. Atomistic modeling of IrO2 is critical for …
also has other applications such as in pH sensors. Atomistic modeling of IrO2 is critical for …
First-principles study of relative stability of rutile and anatase TiO 2 using the random phase approximation
The relative stability of TiO2 in the rutile and anatase structure is wrongly described by
density functional theory in various local, semilocal, or even hybrid functional …
density functional theory in various local, semilocal, or even hybrid functional …
Best practices for first-principles simulations of epitaxial inorganic interfaces
At an interface between two materials physical properties and functionalities may be
achieved, which would not exist in either material alone. Epitaxial inorganic interfaces are at …
achieved, which would not exist in either material alone. Epitaxial inorganic interfaces are at …