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
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Current Issue:February 2012
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Special Issue: Computational Chemistry
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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
FH2P
NH3 (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
- 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
- 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).

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