نتایج جستجو برای: cu ii surface dft slab method

تعداد نتایج: 2734505  

Journal: :Analytical sciences : the international journal of the Japan Society for Analytical Chemistry 2011
Hiroaki Sakamoto Ranko Hatsuda Kazuhiro Miyamura Haruki Shiraishi Susumu Sugiyama

The uric acid (UA) level in (human) serum is an important indicator of several diseases; however, its electrochemical detection is difficult because the oxidation potentials of UA and ascorbic acid (AA) are very close. In this study, we have developed a simple and efficient UA detection method using a copper-modified carbon electrode. The detection principle is based on the selective oxidation ...

2001
Chia-Lung Tsai Berryinne Chou Soofin Cheng Jyh-Fu Lee

Mesoporous MCM-41 molecular sieves substituted with various amounts of Cu(II) and Al(III) were synthesized by the hydrothermal method. The resultant materials were characterized by XRD, XANES, surface area and pore size measurement, EPR and 27Al solid state NMR. The Cu(II)-substituted MCM-41 was found to be an efficient catalyst in the oxidation of trimethylphenol (TMP) to trimethylbenzoquinone...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه شهید چمران اهواز - دانشکده علوم پایه 1392

واکنش cux2 (x =cl, no3, pf6) و لیگاند انعطاف پذیر tdmpp (1,1,3,3-tetrakis(3,5-dimethyl-1-pyrazolyl)propane)در حلال هایی نظیر استونیتریل، meoh و etoh منجربه تشکیل کمپلکس-هایجدید[cu2cl2(µ-tdmpp)](1),{[cu(µ2-tdmpp)](no3)2}n(2)و{[cu(µ2-tdmpp)](pf6)2}n(3)می شود. این کمپلکس ها از طریق آنالیز عنصریو طیف مادون قرمز شناسایی شده است. ساختار کمپلکس های 1از طریق پراش اشعه ی ایکس تعیین شده است. کمپلکس 1 د...

Journal: :Journal of molecular structure 2006
Jean-Philip Piquemal Julien Pilmé

The nature of the bonding in model complexes of di-copper metalloenzymes has been analyzed by means of the electronic localization function (ELF) and by the quantum theory of atoms in molecules (QTAIM). The constrained space orbital variations (CSOV) approach has also been used. Density functional theory (DFT) and CASSCF calculations have been carried out on several models of tyrosinase such as...

Journal: :advances in environmental technology 0
gehan sharaf atomic energy authority, p.o. 13759, egypt.

the performance of olive stone activated carbon (osac) for sorption of cu2+, zn2+ and ni2+ ions was investigated via batch technique. osac materials were prepared under different physially activation conditions. olive stone waste was physically activated with n2 gas and steam gas at 900oc at 3.5h hold time (osac-3) was choice as the best one for cu2+, zn2+ and ni2+ removal. characterization for...

Journal: :Physical chemistry chemical physics : PCCP 2016
Qiang Sun Liangliang Cai Yuanqi Ding Honghong Ma Chunxue Yuan Wei Xu

Wurtz reactions feature the dehalogenated coupling of alkyl halides. In comparison to their widely investigated counterparts, Ullmann reactions, Wurtz reactions have however been scarcely explored on surfaces. Herein, by combining high-resolution STM imaging and DFT calculations, we have systematically investigated Wurtz reactions on three chemically different metal surfaces including Cu(110), ...

F. Farzaneh

Cu(II) complex with L-histidine (His) ligand, immobilized within Al-MCM-41, designated as Cu(His)2/Al-MCM-41 was prepared and characterized by powder X-ray diffraction (XRD), nitrogen adsorption desorption, FTIR, UV-Vis and chemical analysis techniques. The surface area and pore volume were found to decrease after immobilization of Cu(II) complex on Al-MCM-41. It was found that Cu(His)2/Al-MCM-...

2018
Zhuozhu Chen Zhongxiang Shen

This paper investigates the characteristics of surface waves propagating on a grounded anisotropic dielectric slab. Distinct from the existing analyses that generally assume that the fields of surface wave uniformly distribute along the transverse direction of the infinitely large grounded slab, our method takes into account the field variations along the transverse direction of a finite-width ...

2008
N. N. Lathiotakis Antonis N. Andriotis Madhu Menon

A detailed ab initio DFT/GGA and DFT /GGA+U investigation of codoping ZnO with Co and Cu ions reveals the role of Cu and the existence of optimum structural dopant configurations which could lead to the enhancement of ferromagnetism. The role of the Cu ions in Zn Co,Cu O is to act as superexchange mediators while causing a remote delocalization through the hybridization of the Cu d3z2−r2 spin-m...

2016
Daniel Admasu Desam Nagarjuna Reddy Kebede Nigussie Mekonnen

Two selective and sensitive reagents, 2-acetylpyridine thiosemicarbazone (2-APT) and 3-acetylpyridine thiosemicarbazone (3-APT) were used for the spectrophotometric determination of Cu(II). Both reagents gave yellowish Cu(II) complex at a pH range of 8.0-10.0. Beer's law was obeyed for Cu(II)-2-APT and Cu(II)-3-APT in the concentration range of 0.16-1.3 and 0.44-1.05 µg/mL, respectively. The mo...

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