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Title: Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts

Abstract

An atomistic view of hydronium (H 3 O + ) attachment to a subnanometer Ag 12 AuH 11 HER catalyst.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [2]
  1. Beijing Key Laboratory of Energy Environmental Catalysis, State Key Laboratory of Organic–Inorganic Composites, Beijing University of Chemical Technology, Beijing, China
  2. CNR-ICCOM & IPCF, Consiglio Nazionale delle Ricerche, Pisa, Italy
Publication Date:
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1470574
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Name: Nanoscale Journal Volume: 10 Journal Issue: 37; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Chang, Le, Cheng, Daojian, Sementa, Luca, and Fortunelli, Alessandro. Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts. United Kingdom: N. p., 2018. Web. doi:10.1039/C8NR06105J.
Chang, Le, Cheng, Daojian, Sementa, Luca, & Fortunelli, Alessandro. Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts. United Kingdom. https://doi.org/10.1039/C8NR06105J
Chang, Le, Cheng, Daojian, Sementa, Luca, and Fortunelli, Alessandro. Mon . "Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts". United Kingdom. https://doi.org/10.1039/C8NR06105J.
@article{osti_1470574,
title = {Hydrogen evolution reaction (HER) on Au@Ag ultrananoclusters as electro-catalysts},
author = {Chang, Le and Cheng, Daojian and Sementa, Luca and Fortunelli, Alessandro},
abstractNote = {An atomistic view of hydronium (H 3 O + ) attachment to a subnanometer Ag 12 AuH 11 − HER catalyst.},
doi = {10.1039/C8NR06105J},
journal = {Nanoscale},
number = 37,
volume = 10,
place = {United Kingdom},
year = {Mon Jan 01 00:00:00 EST 2018},
month = {Mon Jan 01 00:00:00 EST 2018}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1039/C8NR06105J

Citation Metrics:
Cited by: 16 works
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Works referenced in this record:

Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices
journal, March 2015

  • McCrory, Charles C. L.; Jung, Suho; Ferrer, Ivonne M.
  • Journal of the American Chemical Society, Vol. 137, Issue 13
  • DOI: 10.1021/ja510442p

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Pristine Graphene Electrode in Hydrogen Evolution Reaction
journal, January 2017

  • Xie, Aozhen; Xuan, Ningning; Ba, Kun
  • ACS Applied Materials & Interfaces, Vol. 9, Issue 5
  • DOI: 10.1021/acsami.6b14732

Computational high-throughput screening of electrocatalytic materials for hydrogen evolution
journal, October 2006

  • Greeley, Jeff; Jaramillo, Thomas F.; Bonde, Jacob
  • Nature Materials, Vol. 5, Issue 11, p. 909-913
  • DOI: 10.1038/nmat1752

Powering the planet: Chemical challenges in solar energy utilization
journal, October 2006

  • Lewis, N. S.; Nocera, D. G.
  • Proceedings of the National Academy of Sciences, Vol. 103, Issue 43, p. 15729-15735
  • DOI: 10.1073/pnas.0603395103

Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties
journal, January 2015

  • Fortunelli, Alessandro; Goddard III, William A.; Sementa, Luca
  • Nanoscale, Vol. 7, Issue 10
  • DOI: 10.1039/C4NR07277D

Chemisorption of CO and H on Pd, Pt and Au nanoclusters: a DFT approach
journal, February 2009

  • Paz-Borbon, L. O.; Johnston, R. L.; Barcaro, G.
  • The European Physical Journal D, Vol. 52, Issue 1-3
  • DOI: 10.1140/epjd/e2009-00041-9

Concepts in theoretical heterogeneous ultrananocatalysis
journal, July 2014


Fully Alloyed Ag/Au Nanospheres: Combining the Plasmonic Property of Ag with the Stability of Au
journal, May 2014

  • Gao, Chuanbo; Hu, Yongxing; Wang, Mingsheng
  • Journal of the American Chemical Society, Vol. 136, Issue 20
  • DOI: 10.1021/ja502890c

Effect of the size-selective silver clusters on lithium peroxide morphology in lithium–oxygen batteries
journal, September 2014

  • Lu, Jun; Cheng, Lei; Lau, Kah Chun
  • Nature Communications, Vol. 5, Article No. 4895
  • DOI: 10.1038/ncomms5895

The effect of hydrogen adsorption on the electronic structure of gold nanoparticles
journal, September 2016

  • Gatin, A. K.; Grishin, M. V.; Dokhlikova, N. V.
  • Doklady Physical Chemistry, Vol. 470, Issue 1
  • DOI: 10.1134/S0012501616090013

Photostability of gold nanoparticles with different shapes: the role of Ag clusters
journal, January 2015

  • Attia, Yasser A.; Buceta, David; Requejo, Félix G.
  • Nanoscale, Vol. 7, Issue 26
  • DOI: 10.1039/C5NR01887K

Alloy catalysts designed from first principles
journal, October 2004

  • Greeley, Jeff; Mavrikakis, Manos
  • Nature Materials, Vol. 3, Issue 11
  • DOI: 10.1038/nmat1223

Hydrogen Electrocatalysis
journal, May 2006


Advancing the Electrochemistry of the Hydrogen-Evolution Reaction through Combining Experiment and Theory
journal, November 2014

  • Zheng, Yao; Jiao, Yan; Jaroniec, Mietek
  • Angewandte Chemie International Edition, Vol. 54, Issue 1
  • DOI: 10.1002/anie.201407031

Core-Size Conversion of Au 38 (SCH 2 CH 2 Ph) 24 to Au 30 (S– t Bu) 18 Nanomolecules
journal, June 2017

  • Rambukwella, Milan; Sementa, Luca; Fortunelli, Alessandro
  • The Journal of Physical Chemistry C, Vol. 121, Issue 27
  • DOI: 10.1021/acs.jpcc.7b04201

Influence of temperature and H2 adsorption on the structure of silica-supported gold subnanometer clusters
journal, October 2013


H2-Induced Reconstruction of Supported Pt Clusters: Metal-Support Interaction versus Surface Hydride
journal, December 2010

  • Mager-Maury, Christophe; Bonnard, Gaëtan; Chizallet, Céline
  • ChemCatChem, Vol. 3, Issue 1
  • DOI: 10.1002/cctc.201000324

Hydrogen adsorption, absorption and diffusion on and in transition metal surfaces: A DFT study
journal, April 2012


Solar Water Splitting Cells
journal, November 2010

  • Walter, Michael G.; Warren, Emily L.; McKone, James R.
  • Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473
  • DOI: 10.1021/cr1002326

Recent advances in transition metal phosphide nanomaterials: synthesis and applications in hydrogen evolution reaction
journal, January 2016

  • Shi, Yanmei; Zhang, Bin
  • Chemical Society Reviews, Vol. 45, Issue 6, p. 1529-1541
  • DOI: 10.1039/C5CS00434A

Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts
journal, January 2017

  • Zhou, Haiqing; Yu, Fang; Liu, Yuanyue
  • Energy & Environmental Science, Vol. 10, Issue 6
  • DOI: 10.1039/C7EE00802C

A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Catalyzing the Hydrogen Evolution Reaction (HER) with Molybdenum Sulfide Nanomaterials
journal, October 2014

  • Benck, Jesse D.; Hellstern, Thomas R.; Kibsgaard, Jakob
  • ACS Catalysis, Vol. 4, Issue 11
  • DOI: 10.1021/cs500923c

Density functional theory in surface chemistry and catalysis
journal, January 2011

  • Norskov, J. K.; Abild-Pedersen, F.; Studt, F.
  • Proceedings of the National Academy of Sciences, Vol. 108, Issue 3
  • DOI: 10.1073/pnas.1006652108

A molecule-like PtAu24(SC6H13)18 nanocluster as an electrocatalyst for hydrogen production
journal, March 2017

  • Kwak, Kyuju; Choi, Woojun; Tang, Qing
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms14723

DFT study of adsorption and diffusion of atomic hydrogen on metal surfaces
journal, October 2017

  • Gómez, Elizabeth del V.; Amaya-Roncancio, Sebastián; Avalle, Lucía B.
  • Applied Surface Science, Vol. 420
  • DOI: 10.1016/j.apsusc.2017.05.032

The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations
journal, December 1999

  • Lippert, Gerald; Hutter, Jürg; Parrinello, Michele
  • Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 103, Issue 2
  • DOI: 10.1007/s002140050523

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water
journal, August 2008

  • Markovitch, Omer; Chen, Hanning; Izvekov, Sergei
  • The Journal of Physical Chemistry B, Vol. 112, Issue 31
  • DOI: 10.1021/jp804018y

Transformation of Au 144 (SCH 2 CH 2 Ph) 60 to Au 133 (SPh- t Bu) 52 Nanomolecules: Theoretical and Experimental Study
journal, May 2015

  • Nimmala, Praneeth Reddy; Theivendran, Shevanuja; Barcaro, Giovanni
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 11
  • DOI: 10.1021/acs.jpclett.5b00780

Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
journal, September 2007

  • VandeVondele, Joost; Hutter, Jürg
  • The Journal of Chemical Physics, Vol. 127, Issue 11
  • DOI: 10.1063/1.2770708

Atomically Dispersed Copper-Platinum Dual Sites Alloyed with Palladium Nanorings Catalyze the Hydrogen Evolution Reaction
journal, November 2017

  • Chao, Tingting; Luo, Xuan; Chen, Wenxing
  • Angewandte Chemie International Edition, Vol. 56, Issue 50
  • DOI: 10.1002/anie.201709803

Structure-Directing and High-Efficiency Photocatalytic Hydrogen Production by Ag Clusters
journal, January 2014

  • Attia, Yasser A.; Buceta, David; Blanco-Varela, Carmen
  • Journal of the American Chemical Society, Vol. 136, Issue 4
  • DOI: 10.1021/ja410451m

Hydrogen energy cycle: An overview
journal, December 2005


Plasmonic silver incorporated silver halides for efficient photocatalysis
journal, January 2016

  • An, Changhua; Wang, Shutao; Sun, Yugang
  • Journal of Materials Chemistry A, Vol. 4, Issue 12
  • DOI: 10.1039/C5TA07719B

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
journal, April 2009

  • Barone, Vincenzo; Casarin, Maurizio; Forrer, Daniel
  • Journal of Computational Chemistry, Vol. 30, Issue 6
  • DOI: 10.1002/jcc.21112

Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
journal, January 2015

  • Jiao, Yan; Zheng, Yao; Jaroniec, Mietek
  • Chemical Society Reviews, Vol. 44, Issue 8
  • DOI: 10.1039/C4CS00470A

The adsorption of water on Pt(111) studied by irreflection and UV-photoemission spectroscopy
journal, November 1984


Design principles for hydrogen evolution reaction catalyst materials
journal, November 2016


Optimization of chemical ordering in AgAu nanoalloys
journal, January 2011

  • Cerbelaud, Manuella; Ferrando, Riccardo; Barcaro, Giovanni
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 21
  • DOI: 10.1039/c0cp02845b

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations
journal, October 2010

  • Skúlason, Egill; Tripkovic, Vladimir; Björketun, Mårten E.
  • The Journal of Physical Chemistry C, Vol. 114, Issue 42
  • DOI: 10.1021/jp1048887

Hydrogen Adsorption on Platinum–Gold Bimetallic Nanoparticles: A Density Functional Theory Study
journal, July 2013

  • Hu, Minmin; Linder, Douglas P.; Buongiorno Nardelli, Marco
  • The Journal of Physical Chemistry C, Vol. 117, Issue 29
  • DOI: 10.1021/jp3126285

Metal clusters: New era of hydrogen production
journal, November 2017


Separable dual-space Gaussian pseudopotentials
journal, July 1996


Platinum-Based Oxygen Reduction Electrocatalysts
journal, April 2013

  • Wu, Jianbo; Yang, Hong
  • Accounts of Chemical Research, Vol. 46, Issue 8
  • DOI: 10.1021/ar300359w

Investigating Catalyst–Support Interactions To Improve the Hydrogen Evolution Reaction Activity of Thiomolybdate [Mo 3 S 13 ] 2– Nanoclusters
journal, September 2017


Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Ni–Mo Nanopowders for Efficient Electrochemical Hydrogen Evolution
journal, January 2013

  • McKone, James R.; Sadtler, Bryce F.; Werlang, Caroline A.
  • ACS Catalysis, Vol. 3, Issue 2
  • DOI: 10.1021/cs300691m

Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode
journal, November 2004

  • Nørskov, J. K.; Rossmeisl, J.; Logadottir, A.
  • The Journal of Physical Chemistry B, Vol. 108, Issue 46
  • DOI: 10.1021/jp047349j

Calculated Phase Diagrams for the Electrochemical Oxidation and Reduction of Water over Pt(111)
journal, November 2006

  • Rossmeisl, Jan; Nørskov, Jens K.; Taylor, Christopher D.
  • The Journal of Physical Chemistry B, Vol. 110, Issue 43
  • DOI: 10.1021/jp0631735

A method for determining reaction paths in large molecules: Application to myoglobin
journal, January 1987


Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode
journal, January 2007

  • Skúlason, Egill; Karlberg, Gustav S.; Rossmeisl, Jan
  • Phys. Chem. Chem. Phys., Vol. 9, Issue 25
  • DOI: 10.1039/B700099E

Combining theory and experiment in electrocatalysis: Insights into materials design
journal, January 2017


Evaluation of Pt, Ni, and Ni–Mo electrocatalysts for hydrogen evolution on crystalline Si electrodes
journal, January 2011

  • McKone, James R.; Warren, Emily L.; Bierman, Matthew J.
  • Energy & Environmental Science, Vol. 4, Issue 9
  • DOI: 10.1039/c1ee01488a

Near-Infrared Plasmonic-Enhanced Solar Energy Harvest for Highly Efficient Photocatalytic Reactions
journal, September 2015