86 citations · 355 across the 5 of their papers we have counts for
6 papers
Unveiling the Role of 2D Monolayer Mn-doped MoS Material: Toward an Efficient Electrocatalyst for H Evolution Reaction
Joy Ekka, Shrish Nath Upadhyay, Frerich J. Keil +1
Two-dimensional (2D) monolayer pristine MoS transition metal dichalcogenide (TMD) is the most studied material because of its promising aspects as nonprecious electrocatalyst f…
Exchange interactions and frustrated magnetism in single-side hydrogenated and fluorinated graphene
A. N. Rudenko, F. J. Keil, M. I. Katsnelson +1
Magnetism in single-side hydrogenated (CH) and fluorinated (CF) graphene is analyzed in terms of the Heisenberg model with parameters determined from first principles. We p…
Adsorption of cobalt on graphene: Electron correlation effects from a quantum chemical perspective
A. N. Rudenko, F. J. Keil, M. I. Katsnelson +1
In this work, we investigate the adsorption of a single cobalt atom (Co) on graphene by means of the complete active space self-consistent field approach, additionally corrected by…
Interfacial interactions between local defects in amorphous SiO and supported graphene
A. N. Rudenko, F. J. Keil, M. I. Katsnelson +1
We present a density functional study of graphene adhesion on a realistic SiO surface taking into account van der Waals (vdW) interactions. The SiO substrate is modeled at…
Graphene adhesion on mica: Role of surface morphology
A. N. Rudenko, F. J. Keil, M. I. Katsnelson +1
We investigate theoretically the adhesion and electronic properties of graphene on a muscovite mica surface using the density functional theory (DFT) with van der Waals (vdW) inter…
Adsorption of diatomic halogen molecules on graphene: A van der Waals density functional study
A. N. Rudenko, F. J. Keil, M. I. Katsnelson +1
The adsorption of fluorine, chlorine, bromine, and iodine diatomic molecules on graphene has been investigated using density functional theory with taking into account nonlocal cor…