Improving the accuracy of atomistic simulations of the electrochemical interface
Atomistic simulation of the electrochemical double layer is an ambitious undertaking,
requiring quantum mechanical description of electrons, phase space sampling of liquid …
requiring quantum mechanical description of electrons, phase space sampling of liquid …
In situ electrochemical Raman spectroscopy and ab initio molecular dynamics study of interfacial water on a single-crystal surface
The dynamics and chemistry of interfacial water are essential components of electrocatalysis
because the decomposition and formation of water molecules could dictate the protonation …
because the decomposition and formation of water molecules could dictate the protonation …
Universality of electronic characteristics and photocatalyst applications in the two-dimensional Janus transition metal dichalcogenides
Due to mirror symmetry breaking, two-dimensional Janus transition metal dichalcogenides
MXY (M= Mo, W; X, Y= S, Se, Te) present charming electronic properties. However, there …
MXY (M= Mo, W; X, Y= S, Se, Te) present charming electronic properties. However, there …
Interface Engineering of Monolayer MoS2/GaN Hybrid Heterostructure: Modified Band Alignment for Photocatalytic Water Splitting Application by Nitridation …
Interface engineering is a key strategy to deal with the two-dimensional (2D)/three-
dimensional (3D) hybrid heterostructure, since the properties of this atomic-layer-thick 2D …
dimensional (3D) hybrid heterostructure, since the properties of this atomic-layer-thick 2D …
Modelling heterogeneous interfaces for solar water splitting
The generation of hydrogen from water and sunlight offers a promising approach for
producing scalable and sustainable carbon-free energy. The key of a successful solar-to …
producing scalable and sustainable carbon-free energy. The key of a successful solar-to …
Optoelectronic and solar cell applications of Janus monolayers and their van der Waals heterostructures
Janus monolayers and their van der Waals heterostuctures are investigated by hybrid
density functional theory calculations. MoSSe, WSSe, MoSeTe and WSeTe are found to be …
density functional theory calculations. MoSSe, WSSe, MoSeTe and WSeTe are found to be …
Large scale GW calculations
We present GW calculations of molecules, ordered and disordered solids and interfaces,
which employ an efficient contour deformation technique for frequency integration and do …
which employ an efficient contour deformation technique for frequency integration and do …
Determining potentials of zero charge of metal electrodes versus the standard hydrogen electrode from density-functional-theory-based molecular dynamics
We develop a computationally efficient scheme to determine the potentials of zero charge
(PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We …
(PZC) of metal-water interfaces with respect to the standard hydrogen electrode. We …
The electrochemical interface in first-principles calculations
K Schwarz, R Sundararaman - Surface science reports, 2020 - Elsevier
First-principles predictions play an important role in understanding chemistry at the
electrochemical interface. Electronic structure calculations are straightforward for vacuum …
electrochemical interface. Electronic structure calculations are straightforward for vacuum …
Integration of theory and experiment in the modelling of heterogeneous electrocatalysis
S Hammes-Schiffer, G Galli - Nature Energy, 2021 - nature.com
Heterogeneous electrocatalysis is critical to many energy conversion processes. Theoretical
and computational approaches are essential to interpret experimental data and provide the …
and computational approaches are essential to interpret experimental data and provide the …