A review on the use of DFT for the prediction of the properties of nanomaterials
Nanostructured materials have gained immense attraction because of their extraordinary
properties compared to the bulk materials to be used in a plethora of applications in myriad …
properties compared to the bulk materials to be used in a plethora of applications in myriad …
Electrocatalysis of oxygen reduction and small alcohol oxidation in alkaline media
JS Spendelow, A Wieckowski - Physical Chemistry Chemical Physics, 2007 - pubs.rsc.org
We present here a critical review of several technologically important electrocatalytic
systems operating in alkaline electrolytes. These include the oxygen reduction reaction …
systems operating in alkaline electrolytes. These include the oxygen reduction reaction …
Theoretical chemistry of gold. III
P Pyykkö - Chemical Society Reviews, 2008 - pubs.rsc.org
Gold is an element whose unique properties are strongly influenced by relativistic effects. A
large body of appropriate calculations now exists and its main conclusions are summarized …
large body of appropriate calculations now exists and its main conclusions are summarized …
Nanoscale alloying, phase-segregation, and core− shell evolution of gold− platinum nanoparticles and their electrocatalytic effect on oxygen reduction reaction
The design of active and robust bimetallic nanoparticle catalysts requires the control of the
nanoscale alloying and phase-segregation structures and the correlation between the …
nanoscale alloying and phase-segregation structures and the correlation between the …
Characterization of carbon-supported AuPt nanoparticles for electrocatalytic methanol oxidation reaction
In view of the recent finding that the bimetallic AuPt nanoparticles prepared by molecular-
cap**-based colloidal synthesis and subsequent assembly on carbon black support and …
cap**-based colloidal synthesis and subsequent assembly on carbon black support and …
Synergistic activity of gold-platinum alloy nanoparticle catalysts
The understanding of the composition–activity relationship is essential for the exploitation of
the synergistic properties of multimetallic nanoparticles in catalytic reactions. This paper …
the synergistic properties of multimetallic nanoparticles in catalytic reactions. This paper …
Evidence of cluster formation of pyrrole with mixed silver metal clusters, Agx-My (x= 4, 5, y= 2/1 and M= Au/Ni/Cu) using DFT/SERS analysis
Interaction between biologically active compounds and metal clusters are of immense
theoretical and experimental interest due to its wide range of applications including drug …
theoretical and experimental interest due to its wide range of applications including drug …
Core@ shell nanoparticle electrocatalysts for fuel cell reactions
Nanostructured catalysts have application in the area of fuel cells for advanced propulsion
systems, non-polluting electric vehicles and portable devices. Currently, low activity, poor …
systems, non-polluting electric vehicles and portable devices. Currently, low activity, poor …
Structural study of gold clusters
L **ao, B Tollberg, X Hu, L Wang - The Journal of chemical physics, 2006 - pubs.aip.org
Density functional theory (DFT) calculations were carried out to study gold clusters of up to
55 atoms. Between the linear and zigzag monoatomic Au nanowires, the zigzag nanowires …
55 atoms. Between the linear and zigzag monoatomic Au nanowires, the zigzag nanowires …
Nanostructured catalysts in fuel cells
One of the most important challenges for the ultimate commercialization of fuel cells is the
preparation of active, robust, and low-cost catalysts. This review highlights some findings of …
preparation of active, robust, and low-cost catalysts. This review highlights some findings of …