Structure, magnetism, and electronic properties of MXene bilayer Fe2NO2Hx (x= 1.5, 1)/Ti2CO2 stacked heterojunction
K Yang, Y Feng, H Huang, T Zhou, B Wu… - Chemical Physics …, 2022 - Elsevier
In this study, the interface structures, atom-resolved magnetism, density of states (DOS), and
spin polarization of atomic terminations in the MXene bilayer Fe 2 NO 2 H x (x= 1.5, 1)/Ti 2 …
spin polarization of atomic terminations in the MXene bilayer Fe 2 NO 2 H x (x= 1.5, 1)/Ti 2 …
Adsorption of CO over the Heusler alloy CrCoIrGa (001) surface: first-principles insights
In this study, the adsorption of CO molecule over (001) surface of the Heusler alloy
CrCoIrGa, has been investigated using DFT+ U calculations. It is demonstrated that, after …
CrCoIrGa, has been investigated using DFT+ U calculations. It is demonstrated that, after …
First-Principles Investigation of CO Adsorption on h-Fe7C3 Catalyst
J Fu, D Sun, Z Chen, J Zhang, H Du - Crystals, 2020 - mdpi.com
h-Fe7C3 is considered as the main active phase of medium-temperature Fe-based Fischer–
Tropsch catalysts. Basic theoretical guidance for the design and preparation of Fe-based …
Tropsch catalysts. Basic theoretical guidance for the design and preparation of Fe-based …
Equilibrium geometric structure and electronic properties of Cl and H2O co-adsorption on Fe (100) surface
W Zhao, JD Wang, FB Liu, DR Chen - Chinese science bulletin, 2009 - Springer
Based on the first principles density functional theory, the equilibrium geometric structure
and surface electronic properties of Cl and H 2 O co-adsorption on the Fe (100) surface are …
and surface electronic properties of Cl and H 2 O co-adsorption on the Fe (100) surface are …
Spin Polarization Enhancement of an Fe3O4(100) Surface by Coadsorption of Atomic Hydrogen and Molecular Nitric Oxide
X Sun, M Jibran, A Pratt, B Wang… - The Journal of Physical …, 2019 - ACS Publications
The geometric structure, electronic states, and surface spin polarization of a (H, NO)-
coadsorbed Fe3O4 (100) surface have been studied using density functional theory …
coadsorbed Fe3O4 (100) surface have been studied using density functional theory …
Spin polarization and magnetic properties at the C 60/Fe 4 N (001) spinterface
X Han, W Mi, X Wang - Journal of Materials Chemistry C, 2019 - pubs.rsc.org
The interfacial properties between organic molecules and ferromagnetic electrodes
determine the function of organic spintronic devices. Here, we investigate the spin …
determine the function of organic spintronic devices. Here, we investigate the spin …
Magnetic and electronic properties of Fe3O4/graphene heterostructures: First principles perspective
Magnetic and electronic properties of Fe 3 O 4 (111)/graphene heterostructures are
investigated by first principles calculations. Different structural models have been …
investigated by first principles calculations. Different structural models have been …
First-principles study on N2, H2, O2, NO, NO2, CO, CO2, and SO2 gas adsorption properties of the Sc2CF2 monolayer
H Van Ngoc, KD Pham - Physica E: Low-dimensional Systems and …, 2022 - Elsevier
In this work, we systematically investigated the gas adsorption properties of N 2, H 2, O 2,
NO, NO 2, CO, CO 2, and SO 2 on the MXene Sc 2 CF 2 monolayer using first-principles …
NO, NO 2, CO, CO 2, and SO 2 on the MXene Sc 2 CF 2 monolayer using first-principles …
First-Principles Investigation of Mercury Adsorption on the α-Fe2O3(11̅02) Surface
Theoretical investigations using density functional theory (DFT) have been carried out to
understand the interaction between mercury (Hg) and hematite (α-Fe2O3), both of which are …
understand the interaction between mercury (Hg) and hematite (α-Fe2O3), both of which are …
Interface-induced perpendicular magnetic anisotropy in Co 2 FeAl/NiFe 2 O 4 superlattice: first-principles study
A light element magnetic tunnel junction with perpendicular magnetic anisotropy (PMA) is
crucial for the realization of high thermal stability and low critical switching current in next …
crucial for the realization of high thermal stability and low critical switching current in next …