2015
DOI: 10.1021/acs.accounts.5b00125
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A Theoretical and Experimental Approach for Correlating Nanoparticle Structure and Electrocatalytic Activity

Abstract: The objective of the research described in this Account is the development of high-throughput computational-based screening methods for discovery of catalyst candidates and subsequent experimental validation using appropriate catalytic nanoparticles. Dendrimer-encapsulated nanoparticles (DENs), which are well-defined 1-2 nm diameter metal nanoparticles, fulfill the role of model electrocatalysts. Effective comparison of theory and experiment requires that the theoretical and experimental models map onto one an… Show more

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Cited by 79 publications
(70 citation statements)
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“…However, in order to make them substantially more efficient, and thereby convert them to viable alternatives to traditionally employed metal based catalysts, adopting a computational investigative approach may be the best strategy. This is because there is considerable literature– on significant improvement in efficiency that was achieved when the second generation of existing catalyst systems had been designed based on computational investigations. The current work represents such an approach, where the hydrogenation catalysis by FLPs has been investigated with full quantum chemical calculations, with density functional theory (DFT).…”
Section: Discussionmentioning
confidence: 99%
“…However, in order to make them substantially more efficient, and thereby convert them to viable alternatives to traditionally employed metal based catalysts, adopting a computational investigative approach may be the best strategy. This is because there is considerable literature– on significant improvement in efficiency that was achieved when the second generation of existing catalyst systems had been designed based on computational investigations. The current work represents such an approach, where the hydrogenation catalysis by FLPs has been investigated with full quantum chemical calculations, with density functional theory (DFT).…”
Section: Discussionmentioning
confidence: 99%
“…From eq. (16) one is thus led to (17) Thus, for a fixed efficiency f, the number Nf depends exponentially on GT. If we assume for example a reasonable set of parameters, namely Di/D0 =0.2, a/R0 = 0.1 and ĂŸï„GT =0.1.…”
Section: Figure 10mentioning
confidence: 99%
“…It is worth pointing out that, such template induced synthetic approach is quite common in nanomaterial synthesis. Crooks and coworkers have devoted tremendous efforts on fabrication of noble metal materials by employing a variety of dendrimers as template , . For instances, Pt nanoparticles encapsulated by fourth generation dendrimer were prepared by Ye et al., and the resulting films were electrocatalytically active for ORR .…”
Section: Resultsmentioning
confidence: 99%
“…Moreover, to achieve enhanced stability, surface ligands or templates have been extensively employed to protect or stabilize the metal core. Such ligands or templates include thiol molecules, DNA, protein, dendrimer as well as peptide . Peptides are polymeric molecules made of amino acids, with 20 natural amino acid residues, the structure of the peptides can be easily fine tuned and versatile functionalities are endorsed through amino acid residues.…”
Section: Introductionmentioning
confidence: 99%