O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters
Literature Information
Josep Manel Ricart, Gianfranco Pacchioni
The adsorption and dissociation of an O2 molecule on gas-phase gold clusters of size varying from 5 to 79 atoms have been investigated by means of first principles density functional theory calculations. The adsorption energies and dissociation barriers have been determined for neutral, positively and negatively charged gold clusters in order to analyze in a systematic way the role of the charge on the cluster reactivity. While there is beneficial effect on O2 activation of an extra electron on the small gold clusters (Au5 and Au13), the effect is absent for positively charged clusters. The effect of the charge vanishes rapidly by increasing the cluster size and is not visible for clusters containing about 40 atoms or more. Au38 appears to be the most reactive among the clusters considered and strong oscillations in adsorption energies and dissociation barriers are found even for clusters containing several tens of atoms like Au38, Au55, and Au79.
Recommended Journals
Related Literature
Morphology dependent oxygen reduction activity of titanium carbide: bulk vs. nanowires
Vankayala Kiran, Kancharlapalli Srinivasu, Srinivasan Sampath
DOI: 10.1039/C3CP50731A
Local electronic structure of aqueous zinc acetate: oxygen K-edge X-ray absorption and emission spectroscopy on micro-jets
Edlira Suljoti, Kai F. Hodeck, Kathrin M. Lange, Mikhail A. Soldatov
DOI: 10.1039/C3CP50686J
Insights into the adsorption and energy transfer of Ag clusters on the AgCl(100) surface
Xiangchao Ma, Ying Dai, Meng Guo, Yingtao Zhu, Baibiao Huang
DOI: 10.1039/C3CP44519D
Synthesis of chemically pure, luminescent Eu3+ doped HAp nanoparticles: a promising fluorescent probe for in vivo imaging applications
S. Sasanka Kumar, Manoj Komath, Manoj Raama Varma, M. K. Jayaraj, K. Rajeev Kumar
DOI: 10.1039/C3CP42648C
Study of the tryptophan–terbium FRET pair coupled to silver nanoprisms for biosensing applications
Ane K. di Gennaro, Leonid Gurevich, Esben Skovsen, Michael T. Overgaard, Peter Fojan
DOI: 10.1039/C3CP50742D
Intrinsic fluorescence properties of rhodamine cations in gas-phase: triplet lifetimes and dispersed fluorescence spectra
Jean-François Greisch, Michael E. Harding, Mattias Kordel
DOI: 10.1039/C3CP44362K
Elucidation of structure and nature of the PdO–Pd transformation using in situ PDF and XAS techniques
Jonathan Keating, Gopinathan Sankar, Timothy I. Hyde, Shinji Kohara, Koji Ohara
DOI: 10.1039/C3CP50600B
NMR self-diffusion study of a phosphonium bis(mandelato)borate ionic liquid
Faiz Ullah Shah, Mamoun Taher
DOI: 10.1039/C3CP51132D
You might also like
What precautions should be taken when handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3)?
When handling 2-Chloro-1,2-bis(4-methylphenyl)ethanone (CAS: 71193-32-3), it is ...
What industries use 4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl)benzenesulfonyl chloride (CAS: 224789-26-8)?
4-Ethoxy-3-(5-methyl-4-oxo-7-propyl-1,4-dihydroimidazo[5,1-f][1,2,4]triazin-2-yl...
How should Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) be stored?
Methyl 3-Oxo-4-Androsten-17-Carboxylate (CAS: 2681-55-2) should be stored in a c...
What are the main uses of (R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid (CAS: 909725-61-7)?
(R)-3-Amino-4-(3-hexylphenylamino)-4-oxobutylphosphonic acid is primarily used i...
What regulatory guidelines apply to 2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-3)?
2-Methyl-2-propanyl 3-amino-3-carbamoyl-1-azetidinecarboxylate (CAS: 1254120-14-...
Are there alternatives to (E)-4-(tert-Butoxy)-4-oxobut-2-enoic acid (CAS: 135355-96-3) in synthesis?
There are alternative reagents that can be used in synthesis instead of (E)-4-(t...
What are the physical and chemical properties of [2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8)?
[2-(3-Chlorophenyl)-1,3-thiazol-4-yl]methanol (CAS: 121202-20-8) is a crystallin...
What is the market or research trend for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]{[(4-methylphenyl)sulfonyl]oxy}acetate (CAS: 166249-17-8)?
The market and research trends for Methyl (2S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4...
What is the market or research trend for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0)?
The market for 1-Bromo-2-isocyanatoethane (CAS: 42865-19-0) is driven by its use...
What are the main uses of 4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3)?
4-Nitro-D-phenylalanine hydrochloride (CAS: 147065-06-3) is primarily used in re...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














