相关论文: Ethanol chemisorption on core-shell Pt-nanoparticl…
In this work, tin oxide (SnO2)/multi-walled carbon nanotube (MWCNT) composite based ethanol sensor that exhibits fast response/recovery behaviour, large sensitivity, and good selectivity was demonstrated. First, Pd doped SnO2 (SnO2-Pd)…
Context: Methanol is thought to be mainly formed during the prestellar phase and its deuterated form keeps memory of the conditions at that epoch. Thanks to the unique combination of high angular resolution and sensitivity provided by ALMA,…
We investigated the adsorption of a single atom, hydrogen and aluminum, on single wall carbon nanotubes from first-principles. The adsorption is exothermic, and the associated binding energy varies inversely as the radius of the zigzag…
We establish a computational framework to explore the atomic configuration of a metal-hydrogen (M-H) system when in equilibrium with a H environment. This approach combines Diffusive Molecular Dynamics with an iteration strategy, aiming to…
We report differences in adsorption and reaction energetics for ethylene on Si(001) with respect to different dangling bond configurations induced by hydrogen precoverage as obtained via density functional theory calculations. This can help…
The FCC structure of Pd$\rm_{1-x}$Ag$\rm_{x}$ ($\rm{x}=$ 0.25, 0.50, 0.75) alloys is considered as a fuel cell component in this study. We have looked into its qualities as a component of a fuel cell to see whether it could be potentially…
Nanocrystalline CuO-CuFe2O4 composite thin films were developed from CuFeO2 ceramic target using a radio frequency sputtering method followed by a thermal oxidation process. This fabrication process helps to develop porous sensing layers…
The interaction of trimethyl methylcyclopentadienyl platinum (MeCpPtMe3) with a fully hydroxylated SiO2 surface has been explored by means of ab initio calculations. A large slab model cut out from the hydroxylated beta-cristobalite SiO2…
Oil reservoirs around the globe are at their declining phase and in spite of enormous effectiveness of Enhanced Oil Recovery(EOR) in the Tertiary Stage. This process still bypasses some oil reason being surface forces responsible for…
We investigate the conformation, position, and dynamics of core-shell nanoparticles (CSNPs) composed of a silica core encapsulated in a cross-linked poly-N-isopropylacrylamide shell at a water-oil interface for a systematic range of core…
To understand the vibrational and configurational entropy effects for the stability of core-shell and solid-solution bimetallic nanoparticles, we theoretically investigated the excess energy of PdPt nanoparticles, adopting the (PdPt)201…
The processes of storage and dissipation of electromagnetic energy in nanostructures depend on both the material properties and the geometry. In this paper, the distributions of local energy density and power dissipation in nanogratings are…
We present results for the optical absorption spectra of small-diameter single-wall carbon and boron nitride nanotubes obtained by {\it ab initio} calculations in the framework of time-dependent density functional theory. We compare the…
We demonstrate the self-assembly of C$_{60}$ and pentacene (Pn) molecules into acceptor-donor heterostructures which are well-ordered and -- despite the high degree of symmetry of the constituent molecules -- {\it chiral}. Pn was deposited…
We investigate the retention force factor of sessile droplets of pure (ethanol) and binary (water-ethanol) fluids laden with alumina nanoparticles placed on a critically inclined substrate. It is observed that while the critical angle of an…
Using density functional theory, we investigate the possible adsorption sites of CO molecules on the recently discovered Pt induced Ge nanowires on Ge(001). Calculated STM images are compared to experimental STM images to identify the…
It is shown that adsorption energy at semiconductor surfaces critically depends on the charge transfer to or from the adsorbed species. For the processes without the charge transfer, such as molecular adsorption of closed shell systems, the…
In the past decade, photoemission orbital tomography (POT) has evolved into a powerful tool to investigate the electronic structure of organic molecules adsorbed on surfaces. Here we show that POT allows for the comprehensive experimental…
FePt nanoparticles are known to exhibit reduced L1$_0$ order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the direction of magnetization of the particle. The phenomenon…
Here we present a structural study of pentacene (Pn) thin films on vicinal Ag(111) surfaces by He atom diffraction measurements and density functional theory (DFT) calculations supplemented with van der Waals (vdW) interactions. Our He atom…