Towards accurate prediction of catalytic activity in IrO2 nanoclusters via first principles-based variable charge force field1. Issue 37 (7th October 2015)

• Record Type: Journal Article
• Authors: Sen, F. G.; Kinaci, A.; Narayanan, B.; Gray, S. K.; Davis, M. J.; Sankaranarayanan, S. K. R. S.; Chan, M. K. Y.
• Is Part Of: Journal of materials chemistry. Volume 3:Issue 37(2015)
• Page Start: 18970
• Page End: 18982
• Publication Date: 2015-10-07
• Subjects: Materials -- Research -- Periodicals; Chemistry, Analytic -- Periodicals; Environmental sciences -- Research -- Periodicals; 543.0284
• DOI: 10.1039/c5ta04678e
• Languages: English
• ISSNs: 2050-7488

Abstract

<abstract abstract-type="toc"> <title> <x xml:space="preserve">Abstract</x> </title> <p> <graphic position="anchor" id="ga" xlink:href="ark:/27927/pgj2qrrgzg6" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" />DFT-based variable-charge force field (MS-Q) developed to accurately predicted bulk and nanoscale properties of IrO₂. Catalytic properties pertaining to oxygen reduction reaction found to depend on the coordination and charge transfer at the IrO₂ nanocluster surface.</p> </abstract>