First principles calculation of hydrogen adsorption, dissociation and diffusion on Cr/Ni/Mn doped α-Al2O3 (0001) surface
Sign Up to like & getrecommendations! Published in 2020 at "International Journal of Hydrogen Energy"
DOI: 10.1016/j.ijhydene.2020.11.130
Abstract: Abstract Cr, Ni and Mn are common impurities observed in Al2O3 tritium permeation barrier in experiments, to acquire influence of these metal impurities on the interaction of hydrogen isotopes with α-Al2O3 surface, energies and geometric… read more here.
Keywords: adsorption dissociation; 0001 surface; diffusion; al2o3 0001 ... See more keywords
Adhesion mechanism of bisphenol A diglycidyl ether (BADGE) on an α-Fe2O3 (0001) surface
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Industrial and Engineering Chemistry"
DOI: 10.1016/j.jiec.2017.03.047
Abstract: Abstract We investigated the adhesion behavior and electronic properties of an epoxy adhesive on an α-Fe 2 O 3 (0001) surface using density functional theory (DFT). We found the significant attractive interactions including cation–π interactions… read more here.
Keywords: 0001 surface; bisphenol diglycidyl; mechanism bisphenol; adhesion ... See more keywords
Electronic structure and optical properties of N vacancy and O filling on n-GaN (0001) surface
Sign Up to like & getrecommendations! Published in 2018 at "Superlattices and Microstructures"
DOI: 10.1016/j.spmi.2018.04.021
Abstract: Abstract In the X-ray photoelectron spectroscopy experiment, we observed that the valence band spectrum of the n-GaN (0001) surface appeared a bump near 1.9 eV after Ar etching and the N/Ga ratio became smaller, while the… read more here.
Keywords: 0001 surface; electronic structure; vacancy; gan 0001 ... See more keywords
Enhanced Water Oxidation Activity on Ni, Co-Doped Fe2O3 (0001) Surface
Sign Up to like & getrecommendations! Published in 2017 at "Chinese Journal of Chemical Physics"
DOI: 10.1063/1674-0068/30/cjcp1705090
Abstract: Fe based oxides are considered as a promising catalyst for the oxygen evolution reaction (OER) due to their low cost and high stability. Here, based on density functional theory calculations, the electrocatalytic behaviors of pure… read more here.
Keywords: 0001 surface; fe2o3 0001; surface; doped fe2o3 ... See more keywords
Nanoskyrmion engineering with sp -electron materials: Sn monolayer on a SiC(0001) surface
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review B"
DOI: 10.1103/physrevb.98.184425
Abstract: Materials with $sp$ magnetism demonstrate strongly nonlocal Coulomb interactions, which opens a way to probe correlations in the regimes not achievable in transition metal compounds. By the example of Sn monolayer on a SiC(0001) surface,… read more here.
Keywords: nanoskyrmion engineering; sic 0001; 0001 surface; monolayer sic ... See more keywords
Underlying Topological Dirac Nodal Line Mechanism of the Anomalously Large Electron-Phonon Coupling Strength on a Be (0001) Surface.
Sign Up to like & getrecommendations! Published in 2019 at "Physical review letters"
DOI: 10.1103/physrevlett.123.136802
Abstract: Beryllium has recently been discovered to harbor a Dirac nodal line (DNL) in its bulk phase and the DNL-induced nontrivial surface states (DNSSs) on its (0001) surface, rationalizing several already-existing historic puzzles [Phys. Rev. Lett.… read more here.
Keywords: surface; electron; anomalously large; mechanism ... See more keywords
Epitaxial binding and strain effects of monolayer stanene on the Al2O3(0001) surface
Sign Up to like & getrecommendations! Published in 2022 at "Physical Review Materials"
DOI: 10.1103/physrevmaterials.6.014007
Abstract: Stanene, the two-dimensional monolayer form of tin, has been predicted to be a 2D topological insulator due to its large spin–orbit interaction. However, a clear experimental demonstration of stanene’s topologically nontrivial properties has eluded observation,… read more here.
Keywords: 0001 surface; monolayer stanene; stanene; strain ... See more keywords
Transport properties of graphene films grown by thermodestruction of SiC (0001) surface in argon medium
Sign Up to like & getrecommendations! Published in 2017 at "Technical Physics Letters"
DOI: 10.1134/s106378501709022x
Abstract: We present the results of investigations of the transport properties of graphene films obtained by thermodestruction of a 4H-SiC (0001) surface in argon. The charge-carrier concentration in the graphene layer was within 7 × 1011–1… read more here.
Keywords: sic 0001; thermodestruction sic; 0001 surface; graphene films ... See more keywords