1439-7641/asset/2267_left.gif?v=1&s=88bba25f972f2910d68d710d90acef97fd57e112)
1439-7641/asset/2267_right.gif?v=1&s=977d5b2d8db9226d6973af423e8c7e3b05f79c7a)
ChemPhysChem
Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
Editor: Greta Heydenrych
Online ISSN: 1439-7641
Associated Title(s): Advanced Materials, ChemBioChem, ChemCatChem, ChemSusChem, Small
Recently Published Issues
Current Issue:February 2012
Volume 13, Issue 2
Volume 13, Issue 1
Volume 12, Issue 18
Volume 12, Issue 17
Special Issue: Computational Chemistry
Volume 12, Issue 16
Latest News
January 28, 2012
VIP: What We Can Learn from Gas-Phase Thermodynamics for Computational Catalysis on Surfaces: A Case Study of Fischer–Tropsch Synthesis
Xin Xu* and Igor Ying Zhang
A surface reaction and the corresponding gas-phase reaction are related through the Born–Haber cycle. Using a set of gas-phase reactions related to the Fischer–Tropsch synthesis, X. Xu and I. Y. Zhang show that the widely used functionals PBE and B3LYP are incapable of describing all kinds of reactions properly, so that some surface reaction mechanisms may be falsely biased against others. The authors emphasize that examining the related gas-phase reactions can provide important information on the validity of the theoretical methods used for surface-catalysis studies. They point out that this kind of validation should be performed before going into detailed calculations on surfaces.
Coming soon.
Recently Published Articles
- Concerted Interaction between Pnicogen and Halogen Bonds in XCl
![[BOND]](http://onlinelibrarystatic.wiley.com/undisplayable_characters/00f8ff.gif)
FH2PNH3 (X=F, OH, CN, NC, and FCC)Dr. Qing-Zhong Li, Ran Li, Xiao-Feng Liu, Wen-Zuo Li and Jian-Bo Cheng
Article first published online: 9 FEB 2012 | DOI: 10.1002/cphc.201100860
A cooperative molecule: Computational methods are applied to study the interplay between pnicogen- and halogen-bonding interactions in the XCl
FH2PNH3 (X=F, OH, CN, NC, and FCC) complex (see structure). The authors investigate how both types of bonds mutually influence each other. - Electrophoretic Deposition of a Reduced Graphene–Au Nanoparticle Composite Film as Counter Electrode for CdS Quantum Dot-Sensitized Solar Cells
Guang Zhu, Prof. Dr. Likun Pan, Hengchao Sun, Xinjuan Liu, Tian Lv, Ting Lu, Jie Yang and Prof. Dr. Zhuo Sun
Article first published online: 9 FEB 2012 | DOI: 10.1002/cphc.201100861
A deposit of gold is all it needs: A reduced graphene-Au composite film is fabricated by means of electrophoretic deposition for counter electrodes of quantum dot-sensitized solar cells.
- Binary Mixtures of Ionic Liquids: A Joint Approach to Investigate their Properties and Catalytic Ability
Dr. Francesca D'Anna, Dr. Salvatore Marullo, Paola Vitale and Prof. Renato Noto
Article first published online: 9 FEB 2012 | DOI: 10.1002/cphc.201100878
Mixing two ionic liquids (ILs) affects the outcome of reactions such as mononuclear rearrangement of a heterocycle (MRH) and solvatochromism of Nile Red. Greater changes in the ionic lattice are found when an IL mixture contains different anions. In mixture M1 the rate constant kobs(MRH) increases with increasing mole fraction X of the second IL, but shows a bell-like curve for M2 (see picture).
A Journal of ChemPubSoc Europe
1439-7641/asset/chempubsoc-eu.gif?v=1&s=2be3319aff208d1470809d8432c1933666178979)