A review on the use of DFT for the prediction of the properties of nanomaterials

P Makkar, NN Ghosh - RSC advances, 2021 - pubs.rsc.org
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 …

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 …

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 …

Nanoscale alloying, phase-segregation, and core− shell evolution of gold− platinum nanoparticles and their electrocatalytic effect on oxygen reduction reaction

BN Wanjala, J Luo, R Loukrakpam, B Fang… - Chemistry of …, 2010 - ACS Publications
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 …

Characterization of carbon-supported AuPt nanoparticles for electrocatalytic methanol oxidation reaction

J Luo, PN Njoki, Y Lin, D Mott, Wang, CJ Zhong - Langmuir, 2006 - ACS Publications
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 …

Synergistic activity of gold-platinum alloy nanoparticle catalysts

D Mott, J Luo, PN Njoki, Y Lin, L Wang, CJ Zhong - Catalysis Today, 2007 - Elsevier
The understanding of the composition–activity relationship is essential for the exploitation of
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

JS Al-Otaibi, YS Mary, YS Mary, R Thomas - Computational and Theoretical …, 2022 - Elsevier
Interaction between biologically active compounds and metal clusters are of immense
theoretical and experimental interest due to its wide range of applications including drug …

Core@ shell nanoparticle electrocatalysts for fuel cell reactions

J Luo, L Wang, D Mott, PN Njoki… - … and Exposition of …, 2008 - tohoku.elsevierpure.com
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 …

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 …

Nanostructured catalysts in fuel cells

CJ Zhong, J Luo, B Fang, BN Wanjala, PN Njoki… - …, 2010 - iopscience.iop.org
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 …