First-principles theory of magnetic multipoles in condensed matter systems
The multipole concept, which characterizes the spacial distribution of scalar and vector
objects by their angular dependence, has already become widely used in various areas of …
objects by their angular dependence, has already become widely used in various areas of …
Tuning the C1/C2 Selectivity of Electrochemical CO2 Reduction on Cu–CeO2 Nanorods by Oxidation State Control
Ceria (CeO2) is one of the most extensively used rare earth oxides. Recently, it has been
used as a support material for metal catalysts for electrochemical energy conversion …
used as a support material for metal catalysts for electrochemical energy conversion …
Ultrastable single-atom gold catalysts with strong covalent metal-support interaction (CMSI)
Supported noble metal nanoparticles (including nanoclusters) are widely used in many
industrial catalytic processes. While the finely dispersed nanostructures are highly active …
industrial catalytic processes. While the finely dispersed nanostructures are highly active …
Single-atom catalysis of CO oxidation using Pt1/FeOx
Platinum-based heterogeneous catalysts are critical to many important commercial chemical
processes, but their efficiency is extremely low on a per metal atom basis, because only the …
processes, but their efficiency is extremely low on a per metal atom basis, because only the …
Advances in first-principles modelling of point defects in UO2: f electron correlations and the issue of local energy minima
Over the last decade, a significant amount of work has been devoted to point defect
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …
behaviour in UO 2 using approximations beyond density functional theory (DFT), in …
DFT+ U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs
This work investigates crystal lattice, electronic structure, relative stability, and high pressure
behavior of TiO 2 polymorphs (anatase, rutile, and columbite) using the density functional …
behavior of TiO 2 polymorphs (anatase, rutile, and columbite) using the density functional …
Occupation matrix control of d-and f-electron localisations using DFT+ U
JP Allen, GW Watson - Physical Chemistry Chemical Physics, 2014 - pubs.rsc.org
The use of a density functional theory methodology with on-site corrections (DFT+ U) has
been repeatedly shown to give an improved description of localised d and f states over …
been repeatedly shown to give an improved description of localised d and f states over …
Effect of Fock exchange on the electronic structure and magnetic coupling in NiO
The effect of Fock exchange on the periodic description of the geometrical structure, elastic
constants, and electronic and magnetic properties of NiO is analyzed. Hybrid density …
constants, and electronic and magnetic properties of NiO is analyzed. Hybrid density …
Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir1/FeOx for CO Oxidation
JX Liang, J Lin, XF Yang, AQ Wang… - The Journal of …, 2014 - ACS Publications
Through periodic density functional theory (DFT) calculations we have investigated the
catalytic mechanism of CO oxidation on an Ir1/FeO x single-atom catalyst (SAC). The rate …
catalytic mechanism of CO oxidation on an Ir1/FeO x single-atom catalyst (SAC). The rate …
Hybrid Density-Functional Theory and the Insulating Gap of
We report the first calculations carried out with a periodic boundary condition code capable
of examining hybrid density-functional theory (DFT) for f-element solids. We apply it to the …
of examining hybrid density-functional theory (DFT) for f-element solids. We apply it to the …