نتایج جستجو برای: cu ii surface dft slab method

تعداد نتایج: 2734505  

2016
Marta Miola Enrica Verné

In this work, two bioactive glass powders (SBA2 and SBA3) were doped with Cu by means of the ion-exchange technique in aqueous solution. SBA2 glass was subjected to the ion-exchange process by using different Cu salts (copper(II) nitrate, chloride, acetate, and sulphate) and concentrations. Structural (X-ray diffraction-XRD), morphological (Scanning Electron Microscopy-SEM), and compositional (...

Journal: :Physical chemistry chemical physics : PCCP 2015
Jon M Azpiroz Jesus M Ugalde Lioz Etgar Ivan Infante Filippo De Angelis

We present a density functional theory (DFT) study aimed at understanding the injection and recombination processes that occur at the interface between PbS QDs and TiO2 oxide nanoparticles with different morphologies. The calculated injection rates fall in the picosecond timescale in good agreement with the experiments. In addition, our simulations show that the (101) facet of TiO2 more favoura...

Journal: :Nanoscale 2013
Federico Grillo Daniel W Tee Stephen M Francis Herbert Früchtl Neville V Richardson

Benzotriazole (BTAH) has been used as a copper corrosion inhibitor since the 1950s; however, the molecular level detail of how inhibition occurs remains a matter of debate. The onset of BTAH adsorption on a Cu(111) single crystal was investigated via scanning tunnelling microscopy (STM), vibrational spectroscopy (RAIRS) and supporting DFT modelling. BTAH adsorbs as anionic (BTA(-)), CuBTA is a ...

This study presents the results of an experimental program to investigate the effectiveness of an innovative combined FRP technique using combination of externally bonded (EB) FRP fabrics and near surface mounted (NSM) FRP rods for flexural strengthening of existing reinforced concrete (RC) two-wayslabs with low clear cover thickness. Three full-scale RC slabs (1500×1500×120 mm) were tested und...

2001
M. Camino M. G. Bagur M. Sánchez-Viñas D. Gázquez

A method for the simultaneous solvent extraction into IBMK from acidic medium of Cd(II), Cu(II), Co(II), Cr(VI), Ni(II), Pb(II) and Zn(II) as dibenzyldithiocarbamates and determination by AAS is proposed. Formal techniques for multidimensional optimization have been used, in particular, the response surface methodology, in order to obtain the best output variable to be optimized. The method was...

2002
Dominic R. Alfonso Anthony V. Cugini

Decomposition of H2S on Pd(111), Cu(111) and PdCu(110) For all the surfaces investigated, we utilized a slab consisting of three layers. 4×4 surface cells were used for Pd(111) and Cu(111) (16 atoms/layer) whereas the surface cell for PdCu(110) is 4×5 (18 atoms/layer). Adsorbate was adsorbed on one side of the slabs and all the atoms except the bottom layer were allowed to relax. This correspon...

Journal: :Journal of the American Chemical Society 2012
Yongchao Su Fanghao Hu Mei Hong

Paramagnetic Cu(II) ions enhance nuclear spin relaxation in a distance-dependent fashion and can be used as a structural probe of proteins. Cu(II) can also serve as a functionally important ligand in proteins. Here we investigate the structural basis of Cu(II) inhibition of the influenza M2 proton channel through Cu(II)-induced paramagnetic relaxation enhancement (PRE). (13)C T(1) relaxation ra...

Journal: :Bioresource technology 2011
Linchuan Fang Xing Wei Peng Cai Qiaoyun Huang Hao Chen Wei Liang Xinming Rong

The effect of extracellular polymeric substances (EPS) of Gram-positive Bacillus subtilis and Gram-negative Pseudomonas putida on Cu(II) adsorption was investigated using a combination of batch adsorption, potentiometric titrations, Fourier transform infrared spectroscopy. Both the potentiometric titrations and the Cu(II) adsorption experiments indicated that the presence of EPS in a biomass sa...

2017
Irfan H. Abidi Yuanyue Liu Jie Pan Abhishek Tyagi Minghao Zhuang Qicheng Zhang Aldrine A. Cagang Lu-Tao Weng Ping Sheng William A. Goddard Zhengtang Luo

We reported a simple and practical strategy that enables us to control the nucleation density and growth kinetics for graphene grown on the top-surface of metal substrate through gettering the carbon source on the backside of the flat Cu foil, during chemical vapor deposition (CVD). Hitherto, for CVD graphene grown on a flat Cu foil, merely topsurface-based growth mechanism has been emphasized,...

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