Disentangling the size-dependent geometric and electronic effects of palladium nanocatalysts beyond selectivity

Hengwei Wang; Xiang-Kui Gu; Xusheng Zheng; Haibin Pan; Junfa Zhu; Si Chen; Lina Cao; Wei-Xue Li; Junling Lu

doi:10.1126/sciadv.aat6413

journal article Jan 04, 2019

Disentangling the size-dependent geometric and electronic effects of palladium nanocatalysts beyond selectivity

Hengwei Wang

Haibin Pan Junfa Zhu

Science Advances Vol. 5 No. 1 · American Association for the Advancement of Science (AAAS)

View at Publisher Save 10.1126/sciadv.aat6413

Abstract

Site-selective blocking by ALD disentangles the geometric and electronic effects of catalysts beyond the selectivity volcano.

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References

48

[1]

G. Bergeret P. Gallezot G. Ertl H. Knözinger J. Weitkamp Handbook of Heterogeneous Catalysis (VCH 1997) 2 439 pp.

[2]

10.1021/ar7002804

[3]

10.1126/science.aab3501

[4]

Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

Federico Calle-Vallejo, David Loffreda, Marc T. M. Koper et al.

Nature Chemistry 2015 10.1038/nchem.2226

[5]

J. P. den Breejen, P. B. Radstake, G. L. Bezemer, J. H. Bitter, V. Frøseth, A. Holmen, K. P. de Jong, On the origin of the cobalt particle size effects in Fischer–Tropsch catalysis. J. Am. Chem. Soc. 131, 7197–7203 (2009). 10.1021/ja901006x

[6]

J. N. Kuhn, W. Y. Huang, C.-K. Tsung, Y. W. Zhang, G. A. Somorjai, Structure sensitivity of carbon–nitrogen ring opening: Impact of platinum particle size from below 1 to 5 nm upon pyrrole hydrogenation product selectivity over monodisperse platinum nanoparticles loaded onto mesoporous silica. J. Am. Chem. Soc. 130, 14026–14027 (2008). 10.1021/ja805050c

[7]

R. Reske, H. Mistry, F. Behafarid, B. R. Cuenya, P. Strasser, Particle size effects in the catalytic electroreduction of CO2 on Cu nanoparticles. J. Am. Chem. Soc. 136, 6978–6986 (2014). 10.1021/ja500328k

[8]

M. Englisch, A. Jentys, J. A. Lercher, Structure sensitivity of the hydrogenation of crotonaldehyde over Pt/SiO2 and Pt/TiO2. J. Catal. 166, 25–35 (1997). 10.1006/jcat.1997.1494

[9]

10.1039/c6cs00094k

[10]

W. P. Halperin, Quantum size effects in metal particles. Rev. Mod. Phys. 58, 533–606 (1986). 10.1103/revmodphys.58.533

[11]

L. Li, A. H. Larsen, N. A. Romero, V. A. Morozov, C. Glinsvad, F. Abild-Pedersen, J. Greeley, K. W. Jacobsen, J. K. Nørskov, Investigation of catalytic finite-size-effects of platinum metal clusters. J. Phys. Chem. Lett. 4, 222–226 (2013). 10.1021/jz3018286

[12]

10.1038/nchem.121

[13]

Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles

Riccardo Ferrando, Julius Jellinek, Roy L. Johnston

Chemical Reviews 10.1021/cr040090g

[14]

E. Roduner, Size matters: Why nanomaterials are different. Chem. Soc. Rev. 35, 583–592 (2006). 10.1039/b502142c

[15]

10.1126/science.281.5383.1647

[16]

L. Bai, X. Wang, Q. Chen, Y. Ye, H. Zheng, J. Guo, Y. Yin, C. Gao, Explaining the size dependence in platinum-nanoparticle-catalyzed hydrogenation reactions. Angew. Chem. Int. Ed. 55, 15656–15661 (2016). 10.1002/anie.201609663

[17]

J. Chen, Q. Zhang, Y. Wang, H. Wan, Size-dependent catalytic activity of supported palladium nanoparticles for aerobic oxidation of alcohols. Adv. Synth. Catal. 350, 453–464 (2008). 10.1002/adsc.200700350

[18]

10.1021/nl2017459

[19]

Density functional theory in surface chemistry and catalysis

Jens K. Nørskov, Frank Abild-Pedersen, Felix Studt et al.

Proceedings of the National Academy of Sciences 2011 10.1073/pnas.1006652108

[20]

G. C. Bond, Supported metal catalysts: Some unsolved problems. Chem. Soc. Rev. 20, 441–475 (1991). 10.1039/cs9912000441

[21]

10.1093/nsr/nwv023

[22]

P. Wang, F. Chang, W. Gao, J. Guo, G. Wu, T. He, P. Chen, Breaking scaling relations to achieve low-temperature ammonia synthesis through LiH-mediated nitrogen transfer and hydrogenation. Nat. Chem. 9, 64–70 (2017). 10.1038/nchem.2595

[23]

T. Mallat, A. Baiker, Oxidation of alcohols with molecular oxygen on solid catalysts. Chem. Rev. 104, 3037–3058 (2004). 10.1021/cr0200116

[24]

10.1126/science.1120560

[25]

K. Mori, T. Hara, T. Mizugaki, K. Ebitani, K. Kaneda, Hydroxyapatite-supported palladium nanoclusters: A highly active heterogeneous catalyst for selective oxidation of alcohols by use of molecular oxygen. J. Am. Chem. Soc. 126, 10657–10666 (2004). 10.1021/ja0488683

[26]

D. Ferri, C. Mondelli, F. Krumeich, A. Baiker, Discrimination of active palladium sites in catalytic liquid-phase oxidation of benzyl alcohol. J. Phys. Chem. B 110, 22982–22986 (2006). 10.1021/jp065779z

[27]

F. Galvanin, M. Sankar, S. Cattaneo, D. Bethell, V. Dua, G. J. Hutchings, A. Gavriilidis, On the development of kinetic models for solvent-free benzyl alcohol oxidation over a gold-palladium catalyst. Chem. Eng. J. 342, 196–210 (2018). 10.1016/j.cej.2017.11.165

[28]

10.1126/science.1212906

[29]

M. Rooth, A. Johansson, K. Kukli, J. Aarik, M. Boman, A. Hårsta, Atomic layer deposition of iron oxide thin films and nanotubes using ferrocene and oxygen as precursors. Chem. Vap. Deposition 14, 67–70 (2008). 10.1002/cvde.200706649

[30]

C. D. Zeinalipour-Yazdi, D. J. Willock, L. Thomas, K. Wilson, A. F. Lee, CO adsorption over Pd nanoparticles: A general framework for IR simulations on nanoparticles. Surf. Sci. 646, 210–220 (2016). 10.1016/j.susc.2015.07.014

[31]

T. Lear, R. Marshall, J. A. Lopez-Sanchez, S. D. Jackson, T. M. Klapötke, M. Baumer, G. Rupprechter, H.-J. Freund, D. Lennon, The application of infrared spectroscopy to probe the surface morphology of alumina-supported palladium catalysts. J. Chem. Phys. 123, 174706 (2005). 10.1063/1.2101487

[32]

J. Lu, B. Liu, N. P. Guisinger, P. C. Stair, J. P. Greeley, J. W. Elam, First-principles predictions and in situ experimental validation of alumina atomic layer deposition on metal surfaces. Chem. Mater. 26, 6752–6761 (2014). 10.1021/cm503178j

[33]

S. Schauermann, J. Hoffmann, V. Johánek, J. Hartmann, J. Libuda, H.-J. Freund, Catalytic activity and poisoning of specific sites on supported metal nanoparticles. Angew. Chem. Int. Ed. 41, 2532–2535 (2002). 10.1002/1521-3773(20020715)41:14<2532::aid-anie2532>3.0.co;2-3

[34]

E. Cao, M. Sankar, E. Nowicka, Q. He, M. Morad, P. J. Miedziak, S. H. Taylor, D. W. Knight, D. Bethell, C. J. Kiely, A. Gavriilidis, G. J. Hutchings, Selective suppression of disproportionation reaction in solvent-less benzyl alcohol oxidation catalysed by supported Au–Pd nanoparticles. Catal. Today 203, 146–152 (2013). 10.1016/j.cattod.2012.05.023

[35]

G. Zhao, F. Yang, Z. Chen, Q. Liu, Y. Ji, Y. Zhang, Z. Niu, J. Mao, X. Bao, P. Hu, Y. Li, Metal/oxide interfacial effects on the selective oxidation of primary alcohols. Nat. Commun. 8, 10439 (2017).

[36]

A. Trinchero, A. Hellman, H. Grönbeck, Methane oxidation over Pd and Pt studied by DFT and kinetic modeling. Surf. Sci. 616, 206–213 (2013). 10.1016/j.susc.2013.06.014

[37]

Extending the σ-Hole Concept to Metals: An Electrostatic Interpretation of the Effects of Nanostructure in Gold and Platinum Catalysis

Joakim Halldin Stenlid, Tore Brinck

Journal of the American Chemical Society 2017 10.1021/jacs.7b05987

[38]

J. Kleis, J. Greeley, N. A. Romero, V. A. Morozov, H. Falsig, A. H. Larsen, J. Lu, J. J. Mortensen, M. Dułak, K. S. Thygesen, J. K. Nørskov, K. W. Jacobsen, Finite size effects in chemical bonding: From small clusters to solids. Catal. Lett. 141, 1067–1071 (2011). 10.1007/s10562-011-0632-0

[39]

J. Li, W. Chen, H. Zhao, X. Zheng, L. Wu, H. Pan, J. Zhu, Y. Chen, J. Lu, Size-dependent catalytic activity over carbon-supported palladium nanoparticles in dehydrogenation of formic acid. J. Catal. 352, 371–381 (2017). 10.1016/j.jcat.2017.06.007

[40]

C. Elmasides, D. I. Kondarides, W. Grünert, X. E. Verykios, XPS and FTIR study of Ru/Al2O3 and Ru/TiO2 catalysts: Reduction characteristics and interaction with a methane–oxygen mixture. J. Phys. Chem. B 103, 5227–5239 (1999). 10.1021/jp9842291

[41]

S. Narayanan, K. Krishna, Hydrotalcite-supported palladium catalysts part I: Preparation, characterization of hydrotalcites and palladium on uncalcined hydrotalcites for CO chemisorption and phenol hydrogenation. Appl. Catal. A. Gen. 174, 221–229 (1998).

[42]

H. Wang, C. Wang, H. Yan, H. Yi, J. Lu, Precisely-controlled synthesis of Au@Pd core–shell bimetallic catalyst via atomic layer deposition for selective oxidation of benzyl alcohol. J. Catal. 324, 59–68 (2015). 10.1016/j.jcat.2015.01.019

[43]

Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

G. Kresse, J. Furthmüller

Physical Review B 10.1103/physrevb.54.11169

[44]

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

G. Kresse, J. Furthmüller

Computational Materials Science 10.1016/0927-0256(96)00008-0

[45]

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof

Physical Review Letters 10.1103/physrevlett.77.3865

[46]

10.1103/physrevb.83.195131

[47]

10.1088/0953-8984/22/2/022201

[48]

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Graeme Henkelman, Blas P. Uberuaga, Hannes Jónsson

The Journal of Chemical Physics 10.1063/1.1329672

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References

Details

Published: Jan 04, 2019
Vol/Issue: 5(1)

Authors

H

Hengwei Wang

Department of Chemical Physics, Hefei National Laboratory for Physical Sciences at the Microscale, iChEM, University of Science and Technology of China, Hefei, Anhui 230026, China.

X

Xiang-Kui Gu

Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, MI 48202, USA.

X

Xusheng Zheng

National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, China.

H

Haibin Pan

National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, China.

J

Junfa Zhu

National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230029, China.

S

Si Chen

Department of Chemical Physics, Hefei National Laboratory for Physical Sciences at the Microscale, iChEM, University of Science and Technology of China, Hefei, Anhui 230026, China.

L

Lina Cao

Department of Chemical Physics, Hefei National Laboratory for Physical Sciences at the Microscale, iChEM, University of Science and Technology of China, Hefei, Anhui 230026, China.

W

Wei-Xue Li

Department of Chemical Physics, Hefei National Laboratory for Physical Sciences at the Microscale, iChEM, University of Science and Technology of China, Hefei, Anhui 230026, China.; CAS Center for Excellence in Nanoscience, University of Science and Technology of China, Hefei, Anhui 230026, China.

J

Junling Lu

Department of Chemical Physics, Hefei National Laboratory for Physical Sciences at the Microscale, iChEM, University of Science and Technology of China, Hefei, Anhui 230026, China.; CAS Key Laboratory of Materials for Energy Conversion, University of Science and Technology of China, Hefei, Anhui 230026, China.

Funding

National Natural Science Foundation of China Award: 21673215

National Key R&D Program of China Award: 2017YFB0602205

Youth Innovation Promotion Association of the Chinese Academy of Sciences Award: QYZDJ-SSW-SLH054

the Fundamental Research Funds for the Central Universities Award: WK6030000015

Early Career Program Award: DE-SC0014347

Cite This Article

Hengwei Wang, Xiang-Kui Gu, Xusheng Zheng, et al. (2019). Disentangling the size-dependent geometric and electronic effects of palladium nanocatalysts beyond selectivity. Science Advances, 5(1). https://doi.org/10.1126/sciadv.aat6413

Disentangling the size-dependent geometric and electronic effects of palladium nanocatalysts beyond selectivity

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