PCCP Blog

Jinlong Gong and co-workers provide novel insights into TiO₂ co-doping for photocatalytic applications in their recent PCCP paper.

The group investigated the general trend of electronic properties of anatase TiO₂ photocatalysts co-doped with transition metals and nitrogen using first-principles density functional theory. They found that the absorption edges of TiO₂ are shifted to the visible-light region upon introduction of dopants, due to the reduced conduction band minimum and the formation of impurity energy levels in the band gap. They propose that co-doping systems such as (V, N), (Cr, N), and (Mn, N), which have impurity energy levels with significant bandwidths, are the most promising candidates for photovoltaic applications in the visible light range.

Read this HOT article today:

Understanding Electronic and Optical Properties of Anatase TiO2 Photocatalysts co-doped with Nitrogen and Transition Metals
Qingsen Meng, Tuo Wang, Enzuo Liu, Xinbin Ma, Qingfeng Ge and Jinlong Gong
DOI: 10.1039/C3CP51476E

Guntram Rauhut, Emil Roduner and co-workers from the University of Stuttgart have studied the hydrogen storage potential dodecahydro-closo-dodecaborane units using both theoretical and experimental approaches. They address important issues concerning the thermodynamics of optimised hydrogen storage.

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Hydrogen storage by physisorption on dodecahydro-closo-dodecaboranes
Lucia Dienberg, Julia Haug, Guntram Rauhut and Emil Roduner
DOI: 10.1039/C3CP43848A

Paul Kavanagh and Dónal Leech review methods that aid the development of glucose oxidising enzyme electrodes and their application as continuous-use anodes in biofuel cells in their recent PCCP Perspective.  They focus on the rational design of mediators, based on osmium redox complexes, but also give an overview of the performance of enzyme electrodes.

Read this excellent Perspective article today:

Mediated electron transfer in glucose oxidising enzyme electrodes for application to biofuel cells: recent progress and perspectives
Paul Kavanagh and Dónal Leech
DOI: 10.1039/C3CP44617D

Experiments carried out by scientists in the US have provided new evidence in the controversial issue of surface freezing in alkane nanodroplets.

For small droplets, or systems with free surfaces, such as those in atmospheric aerosols, the freezing mechanism of hydrocarbons is a highly debated topic. Until now, experimental techniques have not been able to distinguish between surface and volume freezing.

Barbara Wyslouzil and colleagues at the Ohio State University, Columbus, are interested in understanding phase transitions and organization in nanodroplets. ‘Since surface-to-volume ratio increases as objects get smaller, nanodroplets present an obvious advantage for the study of surface effects,’ says Wyslouzil. Nanodroplets of n-octane and n-nonane were formed and rapidly cooled in a continuous flow supersonic Laval nozzle. As the condensable carrier gas mixture flows through the nozzle, the flow accelerates, effectively cooling as the pressure and temperature drop. This first condenses the vapour to liquid droplets, then freezes them.

Read the full article in Chemistry World here…

Read this article in PCCP:

Experimental evidence for surface freezing in supercooled n-alkane nanodroplets
Viraj P. Modak, Harshad Pathak, Mitchell Thayer, Sherwin J. Singer and Barbara E. Wyslouzil
DOI: 10.1039/C3CP44490B

Kenji Sasahara and co-authors from Japan reveal important insights into the effect of amyloid β-peptide aggregation on the dynamic properties and organization of lipid membranes in their recent PCCP paper.  Their article will be included in the upcoming PCCP themed issue on biophysical studies of protein misfolding and amyloid diseases.

Solving the very complex biological problem of how soluble, nontoxic amyloid β-peptide become toxic amyloid fibrils rich in β-sheet structures is important in understanding Alzheimer’s disease. Previous studies have shown that ganglioside GM1 in lipid rafts are key in converting non-toxic to toxic ab species. However, there is still a vast amount to understand about the interaction of lipids and amyloid β-peptides.

Read this HOT article today:

Effects of membrane interaction and aggregation of amyloid β-peptide on lipid mobility and membrane domain structure
Kenji Sasahara, Kenichi Morigaki and Kyoko Shinya
DOI: 10.1039/C3CP44517H

In their recent PCCP paper, Tuan Vo-Dinh, Anuj Dhawan et al. describe a unique ‘‘molecular sentinel-on-chip’’ technology for SERS-based DNA detection. They fabricated wafer-thin, triangular-shaped nanowire  arrays, and used these to detect a DNA sequence of the Ki-67 gene, a critical breast cancer biomarker.

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Molecular sentinel-on-chip for SERS-based biosensing
Hsin-Neng Wang, Anuj Dhawan, Yan Du, Dale Batchelor, Donovan N. Leonard, Veena Misra and Tuan Vo-Dinh
DOI: 10.1039/C3CP00076A

Sergei Manzhos and co-authors have calculated the anharmonic vibrations of the carboxyl group adsorbed on an anatase TiO₂ surface in acetic acid. This is the first time vibrational spectra for different adsorption sites of an organic molecule have been computed and compared without neglecting anharmonicity and coupling of the attaching group. Their results are very valuable for the development of dye-sensitized solar cells because they identify the mode of adsorption of the  dye on the semiconductor surface.

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Anharmonic vibrations of the carboxyl group in acetic acid on TiO2: implications for adsorption mode assignment in dye-sensitized solar cells
Matthew Chan, Tucker Carrington and Sergei Manzhos
DOI: 10.1039/C3CP00065F

This article will be included in our upcoming themed issue on spectroscopy and dynamics of medium-sized molecules and clusters: theory, experiment and applications.

Peter Politzer, Jane Murray and Timothy Clark review sigma-hole bonding in their recent PCCP Perspective and its contribution to the understanding of the halogen bond and other non-covalent interactions. They detail the historic background of the concept of sigma-hole bonding from both experimental and theoretical perspectives, and present the most recent theoretical findings on the fascinating  character of this class of molecular interactions.

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Halogen bonding and other σ-hole interactions: a perspective
Peter Politzer, Jane S. Murray and Timothy Clark
DOI: 10.1039/C3CP00054K

Structural characterisation of powdered solids remains a significant challenge in modern chemistry. Graeme Day, Lyndon Emsley and co-workers have used a combination of computational and solid state NMR approaches to determine the structures of powdered samples of small organic compounds.

The group show that their ab initio approach can successfully be used to identify the structures of cocaine, flutamide and flufenamic acid in their recent PCCP paper.

Read this HOT article today:

Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy
Maria Baias, Cory M. Widdifield, Jean-Nicolas Dumez, Hugh P. G. Thompson, Timothy G. Cooper, Elodie Salager, Sirena Bassil, Robin S. Stein, Anne Lesage, Graeme M. Day and Lyndon Emsley
DOI: 10.1039/C3CP41095A