نتایج جستجو برای: cu ii surface dft slab method

تعداد نتایج: 2734505  

2014
Justyn Wojtasik Marcin Mielecki Katarzyna Kurzątkowska Krystyna Grzelak Wim Dehaen Jerzy Radecki Hanna Radecka

Here, the new biosensor destined for screening of interactions between kinase JAK2 and compounds which may act as inhibitors was presented. The Cu(II) complex of pentetic acid thiol ligand was applied for immobilization of kinase JAK2 on the gold electrode surface through his-tagged chemistry. The base of the biosensor response was the change of the electrochemical properties of the Cu(II) redo...

Journal: :Inorganic chemistry 2002
Enrique Colacio Raikko Kivekäs Francesc Lloret Markku Sunberg José Suarez-Varela Manuel Bardají Antonio Laguna

A family of cyano-bridged copper(II)-copper(I) mixed-valence polymers containing diamine ligands of formula [Cu(pn)(2)][Cu(2)(CN)(4)] (1, pn = 1,2-propanediamine), [Cu(2)(CN)(3)(dmen)] (2, dmen = N,N-dimethylethylenediamine), and [Cu(3)(CN)(4)(tmen)] (3, tmen = N,N,N',N'-tetramethylethylenediamine) have been prepared with the aim of analyzing how their architecture may be affected by steric con...

Journal: :Catalysts 2022

Ceria-based catalysts exhibit great activity in catalyzing selective hydrogenation of CO2 to methanol. However, the underlying mechanism this reaction, especially generation active H species, remains unclear. In work, we performed extensive density functional theory calculations corrected by on-site Coulomb interaction (DFT + U) investigate H2 dissociation and reaction between species on pristi...

2011
Trent William Jay Albrecht Jonas Addai-Mensah Daniel Fornasiero Ian Wark

Understanding the effect of temperature on the speciation of multivalent metals in solution is essential for many applications in industry. The results of the present Cu(II) and Zn(II) solutions speciation studies in tandem with thermodynamic calculations have shown that Cu or Zn ions proliferate in acidic solutions whilst in alkaline medium, solid Cu(OH)2 or Zn(OH)2 colloidal particles form. T...

2017
Alexander M. Whyte Benjamin Roach David K. Henderson Peter A. Tasker Michio M. Matsushita Patricia Richardson Neil Robertson

General rights Copyright for the publications made accessible via the Edinburgh Research Explorer is retained by the author(s) and / or other copyright owners and it is a condition of accessing these publications that users recognise and abide by the legal requirements associated with these rights. Take down policy The University of Edinburgh has made every reasonable effort to ensure that Edin...

Journal: :journal of chemical health risks 0
ali moghimi

a simple, highly sensitive, accurate and selective method was presented for determination of trace amounts of cu (ii) in water samples. the stability of an n, n´ -disalicylideneethylenediamine modified nano geraphene especially in concentrated hydrochloric acid was studied which used as a recycling and pre-concentration reagent for further uses of n, n´-disalicylideneethylenediamine modified na...

Journal: :iranian journal of chemistry and chemical engineering (ijcce) 1999
ali akbar khandar masoumeh khatamian

4(4-nitrophenyl-zao)-2-(2-methoxy phenimino)-phenol and its coordination compounds with ni(ii), cu(ii), co(ii) and fe(iii) have been synthesized and characterized by elemental analyses, ft-ir, far-ir, near ir, uv-vis, mass spectrometry and molar conductivity and their electrochemical behaviours are reported.

Journal: :Applied Surface Science 2022

The self-assembly of 2D metal–organic networks comprising 1,3,5-tris (pyridyl)benzene (TPyB) molecules and copper atoms on the oxygen-terminated titanium carbide MXene surface was theoretically investigated. We have developed a lattice model TPyB-Cu energetically heterogeneous Ti2CO2(0001) surface. based DFT calculations structure energy key adsorption complexes structures. Using grand canonica...

Journal: :Analytical sciences : the international journal of the Japan Society for Analytical Chemistry 2007
Carlos E Cardoso Wagner F Pacheco Rangel Sarubi Márcio L N Ribeiro Pércio A M Farias Ricardo Q Aucélio

A voltammetric method for the determination of Cu(II) and Pb(II) in gasoline using sample preparation as three-component solutions (gasoline:propan-1-ol:water, 25:60:15 v/v/v) is proposed. HNO(3) was employed as a supporting electrolyte and to allow the use of aqueous inorganic standards for calibration, even if the analyte species originally in gasoline is present as a metallo-organic form. A ...

Journal: :journal of sciences, islamic republic of iran 2012
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-...

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