Electronic Structure and Magnetic Properties of the (111), (110), and (001) Surfaces for the Full Heusler Alloy Zr2VGa
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-020-05654-4
Abstract: In this paper, the electronic and magnetic properties of the Zr2VGa (111), (001), and (110) surfaces are studied via the first-principles calculations based on the density-functional theory. The calculations indicate that the Zr2VGa full-Heusler alloy… read more here.
Keywords: magnetic properties; zr2vga; 001 surfaces; heusler alloy ... See more keywords
Adsorption of Al(OH)(3-+ (n = 2–4) on Kaolinite (001) Surfaces: A DFT study
Sign Up to like & getrecommendations! Published in 2020 at "Applied Clay Science"
DOI: 10.1016/j.clay.2020.105455
Abstract: Abstract To investigate the microscopic adsorption mechanism of aluminum ion on kaolinite surfaces, we studied the adsorption of different monomeric hydroxyl aluminum on two types of neutral kaolinite (001) surfaces by means of density functional… read more here.
Keywords: adsorption; surface; 001 surfaces; ion ... See more keywords
Surface Termination and Thickness Dependent Magnetic Coupling of Cr Adlayers on Ni2MnGa(001) Surfaces: An ab-initio Study
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Magnetism and Magnetic Materials"
DOI: 10.1016/j.jmmm.2021.168398
Abstract: Abstract Cr adlayers on magnetic and non-magnetic substrates have attracted attention in the recent years due to the interesting magnetic properties of these systems. In this work, we explore the magnetic properties of Cr adlayers… read more here.
Keywords: coupling; surface termination; surface; ni2mnga 001 ... See more keywords
In silico investigations of alginate biopolymer on the Fe (110), Cu (111), Al (111) and Sn (001) surfaces in acidic media: Quantum chemical and molecular mechanic calculations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2020.113479
Abstract: Abstract Herein, the inhibition behavior of alginate biopolymer with different chain length (fragments) on corrosion of Fe (110), Cu (111), Al (111) and Sn (001) surfaces in acidic medium was investigated using quantum chemical calculations… read more here.
Keywords: molecular mechanic; 110 111; 111 001; 111 111 ... See more keywords
Hydrogen-Bond Bridged Water Oxidation on {001} Surfaces of Anatase TiO2
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DOI: 10.1021/acs.jpcc.6b11900
Abstract: To gain an atomic-level understanding of the relationship among the surface structure, the interfacial interaction, and the water oxidation activity on TiO2, we studied the adsorption of water and its photocatalytic oxidation on anatase TiO2… read more here.
Keywords: oxidation; hydrogen; water; water oxidation ... See more keywords
Proton Migration on Perfect, Vacant, and Doped MgO(001) Surfaces: Role of Dissociation Residual Groups
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DOI: 10.1021/acs.jpcc.8b03962
Abstract: Although migration processes on low-coordination surface sites of a magnesium oxide (MgO) surface are important in technological applications including catalysis in gas interfaces, they are not well understood. In particular, hydrated MgO(001) surfaces present charge… read more here.
Keywords: perfect vacant; mgo 001; 001 surfaces; proton migration ... See more keywords
Structures of defects on anatase TiO2(001) surfaces.
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DOI: 10.1039/c7nr02458d
Abstract: Defects on oxide surfaces play a crucial role in surface reactivity and thus it is crucial to understand their atomic and electronic structures. The defects on anatase TiO2(001)-(1 × 4) surfaces are found to be… read more here.
Keywords: structures defects; defects anatase; tio2 001; surface ... See more keywords