DFT insights into the adsorption mechanism of five-membered aromatic heterocycles containing N, O, or S on Fe (1 1 0) surface
Understanding the interaction of five-membered aromatic heterocycles with Fe (1 1 0)
surface is crucial to the design of novel inhibitors against the corrosion of iron and steel …
surface is crucial to the design of novel inhibitors against the corrosion of iron and steel …
Revisiting the Electrified Pt (111)/Water Interfaces through an Affordable Double-Reference Ab Initio Approach
The electrified solid–liquid interface plays an essential role in many renewable energy-
related applications, including hydrogen production and utilization. Limitations in …
related applications, including hydrogen production and utilization. Limitations in …
Coverage-dependent adsorption of small gas molecules on black phosphorene: a DFT study
Abstract Using Density Functional Theory (DFT), we perform a detailed computational study
to explore the adsorption behaviors of NH 3, NO, NO 2, CO and CO 2 gas molecules on a …
to explore the adsorption behaviors of NH 3, NO, NO 2, CO and CO 2 gas molecules on a …
Thiophene derivatives on gold and molecular dissociation processes
We report a systematic study of thiophene derivatives on gold surfaces. These molecules
are of interest in molecular electronics, and the characracteristics of the thiophene–electrode …
are of interest in molecular electronics, and the characracteristics of the thiophene–electrode …
Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects
We use density functional theory with the inclusion of the van der Waals interaction to study
the adsorption of thiophene, C 4 H 4 S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five …
the adsorption of thiophene, C 4 H 4 S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five …
Testing functional anchor groups for the efficient immobilization of molecular catalysts on silver surfaces
O Bunjes, A Rittmeier, D Hedman, SA Hua… - Communications …, 2024 - nature.com
Modifications of complexes by attachment of anchor groups are widely used to control
molecule-surface interactions. This is of importance for the fabrication of (catalytically active) …
molecule-surface interactions. This is of importance for the fabrication of (catalytically active) …
Fe-Phthalocyanine on Cu (111) and Ag (111): a DFT+ vdWs investigation
Starting from dyes in the industrial domain, Metal-Phthalocyanine (MPc), a macrocyclic
planar organo-metallic molecule, can nowadays be used in various applications at low cost …
planar organo-metallic molecule, can nowadays be used in various applications at low cost …
A comprehensive investigation of the plasmonic-photocatalytic properties of gold nanoparticles for CO 2 conversion to chemicals
M Soleimani, M Pourfath - Nanoscale, 2023 - pubs.rsc.org
Understanding the interactions between plasmonic gold (Au) nanoparticles and the
adsorbate is essential for photocatalytic and plasmonic applications. However, it is often …
adsorbate is essential for photocatalytic and plasmonic applications. However, it is often …
Molecule-surface interaction from van der Waals-corrected semilocal density functionals: The example of thiophene on transition-metal surfaces
Semilocal density functional approximations are widely used. None of them can capture the
long-range van der Waals (vdW) attraction between separated subsystems, but they differ …
long-range van der Waals (vdW) attraction between separated subsystems, but they differ …
Bimetallic nanostructured catalysts prepared by laser electrodispersion: Structure and activity in redox reactions
AA Bryzhin, EV Golubina, KI Maslakov… - …, 2020 - Wiley Online Library
One‐stage size‐selective method of laser electrodispersion (LED) was used to produce
nanostructured NiPd, NiMo and NiW coatings on the surface of alumina, HOPG and Sibunit …
nanostructured NiPd, NiMo and NiW coatings on the surface of alumina, HOPG and Sibunit …