期刊： SURFACE SCIENCE, 2021; 712 ()
Au-Ni bimetallic thin films were grown on refractory metal substrates. CO and H2 adsorption on Au-Ni bimetallic surfaces have been studied by a combin......
期刊： SURFACE SCIENCE, 2021; 709 ()
In this paper, spin-polarized periodic density functional theory-based simulations were performed to investigate H2S adsorption and dissociation on th......
期刊： SURFACE SCIENCE, 2021; 712 ()
The first principles are carried out to investigate the electronic work function, surface energy and electronic properties based on the new compositio......
期刊： SURFACE SCIENCE, 2021; 710 ()
MgH2 is one of the most promising materials for solid-state hydrogen storage, but its slow kinetics and relatively high dehydrogenation temperature ha......
期刊： SURFACE SCIENCE, 2021; 713 ()
The structure stability and adhesion properties of two different orientated Zr(0001)-ZrC(100) and Zr(0001)-ZrC (110) interfaces are investigated by fi......
期刊： SURFACE SCIENCE, 2021; 710 ()
To design a reasonable structure of cathode with high electrical conductivity is important for the development of the lithium-sulfur batteries. Less e......
期刊： SURFACE SCIENCE, 2021; 709 ()
Using density functional theory calculations, the Pd-catalyzed vapor-phase formic acid decomposition was studied, with a focus on the structure sensit......
期刊： SURFACE SCIENCE, 2021; 713 ()
Under the aqueous environment simulated by VASPsol, structures and work functions of surfaces, adsorption behavior of Cl- on the pure alpha-Al2O3 (000......
期刊： SURFACE SCIENCE, 2021; 711 ()
The surface reconstruction and its effect on the oxygen vacancy (VO) formation and OER performance of CoO (111) surface are studied using the first pr......
期刊： SURFACE SCIENCE, 2021; 710 ()
We perform first-principles calculations of the electronic and dielectric properties of bismuthene functionalized with small ligands. Molecular dynami......
期刊： SURFACE SCIENCE, 2021; 708 ()
A detailed theoretical study on clean and Y-doped orthorhombic ?-Mo2C(023) surface has been investigated by means of the first-principles calculations......
期刊： SURFACE SCIENCE, 2021; 706 ()
In this work we studied interactions of polycyclic aromatic hydrocarbons (PAHs) with surfaces of two iron oxyhydroxide polymorphs, goethite and lepido......
期刊： SURFACE SCIENCE, 2021; 703 ()
Ethanol dimerization to form ethyl acetat(e) and hydrogen (EDEH) is the best atomically economic reaction and has also been considered as an environme......
期刊： SURFACE SCIENCE, 2021; 703 ()
By performing a systematic DFT calculation and applying the atomistic thermodynamics analysis, the adsorption configurations, stable concentrations of......
期刊： SURFACE SCIENCE, 2021; 704 ()
Combining the scanning tunneling microscopy (STM) and density functional theory (DFT) calculation, the growth mechanism of graphene based on self-asse......
