Negative thermal expansion and associated anomalous physical properties: review of the lattice dynamics theoretical foundation
Negative thermal expansion (NTE) is the phenomenon in which materials shrink rather than
expand on heating. Although NTE had been previously observed in a few simple materials …
expand on heating. Although NTE had been previously observed in a few simple materials …
Efficient first-principles prediction of solid stability: Towards chemical accuracy
The question of material stability is of fundamental importance to any analysis of system
properties in condensed matter physics and materials science. The ability to evaluate …
properties in condensed matter physics and materials science. The ability to evaluate …
Properties of real metallic surfaces: Effects of density functional semilocality and van der Waals nonlocality
We have computed the surface energies, work functions, and interlayer surface relaxations
of clean (111),(100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret …
of clean (111),(100), and (110) surfaces of Al, Cu, Ru, Rh, Pd, Ag, Pt, and Au. We interpret …
Beyond the RPA and GW methods with adiabatic xc-kernels for accurate ground state and quasiparticle energies
We review the theory and application of adiabatic exchange–correlation (xc)-kernels for ab
initio calculations of ground state energies and quasiparticle excitations within the …
initio calculations of ground state energies and quasiparticle excitations within the …
Van der Waals interactions in layered lithium cobalt oxides
The role of van der Waals (vdW) interactions in density functional theory (DFT)+ U
calculations of the layered lithium-ion battery cathode Li x CoO2 (x= 0–1) is investigated …
calculations of the layered lithium-ion battery cathode Li x CoO2 (x= 0–1) is investigated …
Hydrogen generation from additive-free formic acid decomposition under mild conditions by Pd/C: Experimental and DFT studies
Safe and efficient hydrogen generation and storage has received much attention in recent
years. Herein, a commercial 5 wt% Pd/C catalyst has been investigated for the catalytic …
years. Herein, a commercial 5 wt% Pd/C catalyst has been investigated for the catalytic …
[HTML][HTML] Theoretical insight into effect of cation–anion pairs on CO2 reduction on bismuth electrocatalysts
This study presents theoretical insight into the mechanism of the CO 2 reduction reaction
(CO 2 RR) to formic acid (HCOOH) on Bi (0 1 2) surfaces in the presence of alkali metal …
(CO 2 RR) to formic acid (HCOOH) on Bi (0 1 2) surfaces in the presence of alkali metal …
Benzyl alcohol oxidation with Pd-Zn/TiO2: computational and experimental studies
E Nowicka, S Althahban, TD Leah, G Shaw… - … and Technology of …, 2019 - Taylor & Francis
ABSTRACT Pd–Zn/TiO2 catalysts containing 1 wt% total metal loading, but with different Pd
to Zn ratios, were prepared using a modified impregnation method and tested in the solvent …
to Zn ratios, were prepared using a modified impregnation method and tested in the solvent …
Promoting alkali and alkaline-earth metals on MgO for enhancing CO 2 capture by first-principles calculations
Developing next-generation solid sorbents to improve the economy of pre-and post-
combustion carbon capture processes has been challenging for many researchers …
combustion carbon capture processes has been challenging for many researchers …
Gas-phase dehydration of vicinal diols to epoxides: Dehydrative epoxidation over a Cs/SiO2 catalyst
A novel type of dehydration reaction that produces epoxides from vicinal diols (dehydrative
epoxidation) using a basic catalyst is reported. Epoxyethane, 1, 2-epoxypropane, and 2, 3 …
epoxidation) using a basic catalyst is reported. Epoxyethane, 1, 2-epoxypropane, and 2, 3 …