A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface

2016 ◽  
Vol 18 (26) ◽  
pp. 17750-17756 ◽  
Author(s):  
V. Pershina
Keyword(s):  
Superheavy Elements ◽  
Dft Study ◽  
Quartz Surface ◽  
Group 14 ◽  
Group 12 ◽  
Group 14 Elements ◽  
Adsorption Energies ◽  
Periodic Calculations ◽  
Periodic Dft

Relativistic periodic calculations of adsorption energies of group-12 elements Hg and Cn and group-14 elements Pb and Fl on a hydroxylated (001) α-quartz surface at different adsorbate coverage have been performed using the ADF-BAND program.

PERIODIC DFT STUDY OF ISOMORPHOUS INCORPORATION OF A V ION INTO (100) AND (001) ANATASE SURFACE LAYERS

2002 ◽  
Vol 09 (03n04) ◽  
pp. 1425-1430 ◽  
Author(s):  
NELLY A. KACHUROVSKAYA ◽  
GEORGII M. ZHIDOMIROV ◽  
CHRISTIAN MINOT
Keyword(s):  
Metal Ions ◽  
Active Site ◽  
Stable System ◽  
Dft Study ◽  
Surface Layers ◽  
Oxygen Ions ◽  
Adsorption Energies ◽  
Periodic Calculations ◽  
Periodic Dft

Two models of a V2O5 catalyst supported on TiO2 are compared using DFT-GGA periodic calculations. In the first one, the energetically least favorable, a surface Ti atom of the TiO2 anatase is substituted by a V atom, leading to a V+4 ion as active site. In the second model, the Ti atom is substituted by a VOH group; pentacoordinated V+5 ions are formed at the surface. This model leads to the most stable system with a gap between the occupied band mainly localized on the oxygen ions and the vacant band mainly localized on the metal ions. For the (100) face, it is concluded that the substitutions occur with the same energies at first neighbor and second neighbor metal positions. The adsorption energies are slightly larger for the (001) face, which is more stable.

Preparation and Structures of Group 12 and 14 Element Halide–Carbene Complexes

2013 ◽  
Vol 66 (10) ◽  
pp. 1235 ◽  
Author(s):  
S. M. Ibrahim Al-Rafia ◽  
Paul A. Lummis ◽  
Anindya K. Swarnakar ◽  
Kelsey C. Deutsch ◽  
Michael J. Ferguson ◽  
...  
Keyword(s):  
Zinc Complex ◽  
Major Product ◽  
High Yield ◽  
Direct Reaction ◽  
Group 14 ◽  
Imidazolium Salt ◽  
Group 12 ◽  
Group 14 Elements ◽  
Zinc Cadmium ◽  
Heavy Group

The synthesis of a series of N-heterocyclic carbene (NHC) complexes involving zinc, cadmium, and the heavy Group 14 elements germanium, tin, and lead is reported. The direct reaction between the bulky carbene IPr (IPr = (HCNDipp)2C:, Dipp = 2,6-iPr2C6H3) and the Group 14 halide reagents GeCl4 and SnCl4 afforded the 1 : 1 complexes IPr·ECl4 (E = Ge and Sn) in high yield; similarly, ZnI2 interacted with IPr in THF to give the THF-bound complex IPr·ZnI2·THF. CdCl2 underwent divergent chemistry with IPr and the major product isolated was the imidazolium salt [IPrH][IPr·CdCl3], which could be converted into IPr·CdCl2·THF upon treatment with Tl[OTf]. In addition, the stable PbII amide adduct, IPr·PbBr(NHDipp), was prepared. Each of the new carbene–element halide adducts was treated with the hydride sources Li[BH4] and Li[HBEt3] in order to potentially access new element hydride adducts and/or clusters. In most instances scission of the element–carbene bonds transpired, except in the case of IPr·ZnI2·THF, which reacted with two equivalents of Li[BH4] to yield the thermally stable bis(borohydride) zinc complex IPr·Zn(BH4)2.

ChemInform Abstract: Activation of Phosphorus by Group 14 Elements in Low Oxidation States.

ChemInform ◽  
2012 ◽  
Vol 43 (23) ◽  
pp. no-no
Author(s):  
Shabana Khan ◽  
Sakya S. Sen ◽  
Herbert W. Roesky
Keyword(s):  
Oxidation States ◽  
Group 14 ◽  
Group 14 Elements

Understanding the Reactivity and Basicity of Zeolites: A Periodic DFT Study of the Disproportionation of N2O4 on Alkali-Cation-Exchanged Zeolite Y

2008 ◽  
Vol 14 (17) ◽  
pp. 5168-5177 ◽  
Author(s):  
Pierre Mignon ◽  
Evgeny A. Pidko ◽  
Rutger A. Van Santen ◽  
Paul Geerlings ◽  
Robert A. Schoonheydt
Keyword(s):  
Zeolite Y ◽  
Alkali Cation ◽  
Dft Study ◽  
Periodic Dft

ChemInform Abstract: Metallocanes of Group 14 Elements. Part 2. Derivatives of Tin

ChemInform ◽  
2008 ◽  
Vol 39 (8) ◽  
Author(s):  
A. A. Selina ◽  
S. S. Karlov ◽  
E. Kh. Lermontova ◽  
G. S. Zaitseva
Keyword(s):  
Group 14 ◽  
Group 14 Elements ◽  
Derivatives Of

scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft
Sign in / Sign up

Export Citation Format

Share Document