Materials Literature
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Atomic-level understanding of structural characteristics and thermal behaviors of nanocatalysts is important for their syntheses and applications. In this article, we present a systematic study on structural and thermal stabilities of Pt–Pd bimetallic nanoparticles with core–shell and alloyed structures by using atomi…
Abstract Flexible energy‐storage devices have attracted growing attention with the fast development of bendable electronic systems. However, it still remains a challenge to find reliable electrode materials with both high mechanical flexibility/toughness and excellent electron and lithium‐ion conductivity. This paper…
Defects may cause compensation or act as recombination centers in Mg-doped GaN. Using hybrid functional calculations, we investigate the effects of nitrogen vacancies (VN) and Mg-vacancy complexes (MgGa-VN) on the electrical and optical properties of GaN. We find that MgGa-VN are compensating centers in p-type but ele…
It has been proposed that localized zero-energy Majorana states can be realized in a two-dimensional network of quasi-one-dimensional semiconductor wires that are proximity coupled to a bulk superconductor. The wires should have strong spin-orbit coupling with appropriate symmetry, and their electrons should be partia…
Parkinson's disease (PD) is a progressive, chronic disease characterized by dyskinesia, rigidity, instability, and tremors. The disease is defined by the presence of Lewy bodies, which primarily consist of aggregated α-synuclein protein, and is accompanied by the loss of monoaminergic neurons. Current therapeutic stra…
We present the design, construction, and experimental characterization of the acoustic analogue of the so called photonic black-hole. The fabricated sample has cylindrical symmetry and consists of two parts, a shell that bends the sound towards the center and a core that dissipates its energy. The shell is made of a m…
With a density functional theory method, we studied computationally the size dependence of adsorption properties of metal nanoparticles for CO as a probe on Pd(n) clusters with n = 13-116 atoms. For large particles, the values slowly decrease with cluster size from the asymptotic value for an (ideal) infinite surface.…
Xylan-rich hemicelluloses-based hydrogel was developed as a novel porous bioadsorbent by graft co-polymerization of acrylic acid (AA) and xylan-rich hemicelluloses for adsorption of heavy metal ions (Pd(2+), Cd(2+), and Zn(2+)) from aqueous solutions. The chemical structure, the interaction between the hydrogel and me…
A series of nine alternating donor–acceptor copolymer semiconductors based on naphthalene diimide (NDI) acceptor and seven different thiophene moieties with varied electron-donating strength and conformations has been synthesized, characterized, and used in n-channel and ambipolar organic field-effect transistors (OFE…
While considerable progress has been made towards understanding the complex processes and pathways that regulate human wound healing, regenerative medicine has been unable to develop therapies that coax the natural wound environment to heal scar-free. The inability to induce perfect skin regeneration stems partly from…
The electronic properties of doped tungsten oxide (WO 3 ) have been studied using DFT calculations with hybrid functionals. While the position of the top of the valence band (VB) in WO 3 is good for O 2 evolution in water splitting, the conduction band (CB) is too low for H 2 production. Furthermore, the band gap shou…
High surface area porous n-type WO 3 electrodes were prepared electrochemically and used as a photoanode in a water-splitting photoelectrochemical cell. Various electrolytes containing different anions (acetate, chloride, phosphate, perchlorate, and sulfate) and cations (Li +, Na +, and K + ) were prepared at pH 1, 3,…
Material design in terms of their morphologies other than solid nanoparticles can lead to more advanced properties. At the example of iron oxide, we explored the electrochemical properties of hollow nanoparticles with an application as a cathode and anode. Such nanoparticles contain very high concentration of cation v…
This chapter contains sections titled: Introduction Theoretical Background and Computational Details Results and Discussion Conclusions Acknowledgements
This chapter contains sections titled: Introduction Experimental Results and Discussion Conclusions Acknowledgements
Three crystalline phases of [4′-CH 3 -Bz-NH 2 Py][Pt(mnt) 2 ] ( 1 ) (4′-CH 3 -Bz-NH 2 Py + = 1- N -(4′-methylbenzyl)-4-aminopyridinium and mnt 2– = maleonitriledithiolate) were isolated, identified, and characterized. The pure 1α ·solvent and 1β phases can be obtained by the evaporation of 1 in CH 3 CN/CH 2 Cl 2 (V:V…
We develop novel calculation and analysis methods for the dynamic first hyperpolarizabilities β [the second-order nonlinear optical (NLO) properties at the molecular level] in the second-harmonic generation based on the quantum master equation method combined with the ab initio molecular orbital (MO) configuration int…
This chapter contains sections titled: Introduction Experimental Results Discussion Conclusion Acknowledgements
This chapter contains sections titled: Introduction Experimental Procedure Results and Discussion Conclusions
The item deals with the possibilities of utilization HVOF coatings in thermal cyclic loading conditions. There were evaluated three types of coatings based on WC-Co, WC-Co-Cr and Cr3C2-25NiCr. The quality of coatings was evaluated in terms of their adhesion as sprayed and also during the cyclic thermal loading, EDX an…