Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics
AB Muñoz-García, AM Ritzmann… - Accounts of chemical …, 2014 - ACS Publications
Conspectus Global advances in industrialization are precipitating increasingly rapid
consumption of fossil fuel resources and heightened levels of atmospheric CO2. World …
consumption of fossil fuel resources and heightened levels of atmospheric CO2. World …
Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
The self-consistent evaluation of Hubbard parameters using linear-response theory is
crucial for quantitatively predictive calculations based on Hubbard-corrected density …
crucial for quantitatively predictive calculations based on Hubbard-corrected density …
Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization
Within density functional theory (DFT), adding a Hubbard U correction can mitigate some of
the deficiencies of local and semi-local exchange-correlation functionals, while maintaining …
the deficiencies of local and semi-local exchange-correlation functionals, while maintaining …
[HTML][HTML] HP–A code for the calculation of Hubbard parameters using density-functional perturbation theory
We introduce HP, an implementation of density-functional perturbation theory, designed to
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …
compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and …
Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
Accurate computational predictions of band gaps are of practical importance to the modeling
and development of semiconductor technologies, such as (opto) electronic devices and …
and development of semiconductor technologies, such as (opto) electronic devices and …
Why do we use the materials and operating conditions we use for heterogeneous (photo) electrochemical water splitting?
Water splitting through the use of (photo) electrocatalysts is a carbon-free route to
sustainably produce hydrogen gas for use in various applications, such as ammonia and …
sustainably produce hydrogen gas for use in various applications, such as ammonia and …
Evaluating transition metal oxides within DFT-SCAN and frameworks for solar thermochemical applications
G Sai Gautam, EA Carter - Physical Review Materials, 2018 - APS
Using the strongly constrained and appropriately normed (SCAN) and SCAN+ U
approximations for describing electron exchange correlation (XC) within density functional …
approximations for describing electron exchange correlation (XC) within density functional …
CuC(O) Interfaces Deliver Remarkable Selectivity and Stability for CO2 Reduction to C2+ Products at Industrial Current Density of 500 mA cm−2
The electrocatalytic CO2 reduction reaction (CO2RR) is an attractive technology for CO2
valorization and high‐density electrical energy storage. Achieving a high selectivity to C2+ …
valorization and high‐density electrical energy storage. Achieving a high selectivity to C2+ …
Evaluating optimal for transition-metal oxides within the SCAN+ framework
Redox-active 3 d transition-metal oxides (TMOs) are crucial ingredients for multiple
sustainable energy applications, including solar cells, batteries, catalysis, and solar …
sustainable energy applications, including solar cells, batteries, catalysis, and solar …
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 …