Understanding the catalytic activity of gold nanoparticles through multi-scale simulations

Brodersen, Simon Hedegaard; Grønbjerg, Ulrik; Hvolbæk, Britt; Schiøtz, Jakob

doi:10.1016/j.jcat.2011.08.016

Cited by 71 publications

(62 citation statements)

References 27 publications

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“…[9,10] Their size-and shape-dependent catalytic properties have also been examined. [11][12][13][14][15] For instance, Goodman and co-workers have reported an unusual size-dependent catalytic behavior of chemicalvapor-deposited gold clusters (1-6 nm) on single-crystalline titania surface for CO oxidation. [16] Theoretical studies by Landman and co-workers [17] have shown that the Au 8 is the smallest catalytically active size for the CO oxidation.…”

Section: Introductionmentioning

confidence: 99%

Ligand‐Stabilized and Atomically Precise Gold Nanocluster Catalysis: A Case Study for Correlating Fundamental Electronic Properties with Catalysis

Liu

Krishna

Losovyj

et al. 2013

Chemistry A European J

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We present results from our investigations into correlating the styrene-oxidation catalysis of atomically precise mixed-ligand biicosahedral-structure [Au25(PPh3)10(SC12H25)5Cl2](2+) (Au25-bi) and thiol-stabilized icosahedral core-shell-structure [Au25(SCH2CH2Ph)18](-) (Au25-i) clusters with their electronic and atomic structure by using a combination of synchrotron radiation-based X-ray absorption fine-structure spectroscopy (XAFS) and ultraviolet photoemission spectroscopy (UPS). Compared to bulk Au, XAFS revealed low Au-Au coordination, Au-Au bond contraction and higher d-band vacancies in both the ligand-stabilized Au clusters. The ligands were found not only to act as colloidal stabilizers, but also as d-band electron acceptor for Au atoms. Au25-bi clusters have a higher first-shell Au coordination number than Au25-i, whereas Au25-bi and Au25-i clusters have the same number of Au atoms. The UPS revealed a trend of narrower d-band width, with apparent d-band spin-orbit splitting and higher binding energy of d-band center position for Au25-bi and Au25-i. We propose that the differences in their d-band unoccupied state population are likely to be responsible for differences in their catalytic activity and selectivity. The findings reported herein help to understand the catalysis of atomically precise ligand-stabilized metal clusters by correlating their atomic or electronic properties with catalytic activity.

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Section: Introductionmentioning

confidence: 99%

Ligand‐Stabilized and Atomically Precise Gold Nanocluster Catalysis: A Case Study for Correlating Fundamental Electronic Properties with Catalysis

Liu

Krishna

Losovyj

et al. 2013

Chemistry A European J

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“…Haruta and co-authors [47] achieved excellent results in catalysis of CO oxidation with gold nanoparticles deposited on different support. Authors [48] investigated the dependence of the chemical reactivity of AuNPs on the cluster size and shape using a combination of simulation techniques. It was revealed that more atoms of gold situated on the top of the cluster for clusters of smaller size.…”

Section: Polymer-protected Aunps In Catalysismentioning

confidence: 99%

Polymer Protected Gold Nanoparticles: Synthesis, Characterization and Application in Catalysis

et al. 2014

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“…For instance, recent paper by Brodersen et al used multi-scale simulations to correlate activity of gold nanoparticles in CO oxidation with the number of low-coordinated sites present on the gold clusters [136]. Even before the first data-analysis paper by Bond and Thompson, the ''bigpicture'' approach to modelling of the catalytic activity of metals was highlighted in a paper published in 2008 by a group led by Nørskov [137].…”

Section: Examples Of Size Effects On Catalytic Co Oxidation Using Metmentioning

confidence: 99%

Tailored Nanoparticles for Clean Technology–Achieving Size and Shape Control

Golovko

2013

Heterogeneous Catalysts for Clean Technology

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Understanding the catalytic activity of gold nanoparticles through multi-scale simulations

Cited by 71 publications

References 27 publications

Ligand‐Stabilized and Atomically Precise Gold Nanocluster Catalysis: A Case Study for Correlating Fundamental Electronic Properties with Catalysis

Ligand‐Stabilized and Atomically Precise Gold Nanocluster Catalysis: A Case Study for Correlating Fundamental Electronic Properties with Catalysis

Polymer Protected Gold Nanoparticles: Synthesis, Characterization and Application in Catalysis

Tailored Nanoparticles for Clean Technology–Achieving Size and Shape Control

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