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Density Functional Theory Investigation of Oxidation Intermediates on Gold and Gold–Silver Surfaces

Journal Article · · Journal of Physical Chemistry. C
 [1];  [2]
  1. Department of Physics, Recep Tayyip Erdogan University, Rize 53000, Turkey; OSTI
  2. John A. Paulson School of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138, United States; Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States

Not provided.

Research Organization:
Harvard Univ., Cambridge, MA (United States); Univ. of California, Oakland, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
DOE Contract Number:
SC0012573; AC02-05CH11231
OSTI ID:
1802397
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 16 Vol. 124; ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (64)

Dynamic restructuring drives catalytic activity on nanoporous gold–silver alloy catalysts journal December 2016
Theoretical Study of Atomic Oxygen on Gold Surface by Hückel Theory and DFT Calculations journal September 2012
The promoting effect of adsorbed carbon monoxide on the oxidation of alcohols on a gold catalyst journal December 2011
Active sites for methanol partial oxidation on nanoporous gold catalysts journal December 2016
Transient hydroxyl formation from water on oxygen-covered Au(111) journal August 2008
Special points for Brillouin-zone integrations journal June 1976
Gold catalysts for pure hydrogen production in the water–gas shift reaction: activity, structure and reaction mechanism journal January 2006
Optimization methods for finding minimum energy paths journal April 2008
Diffusion of adsorbates on metal surfaces journal July 1990
Nature of Oxidation of the Au(111) Surface: Experimental and Theoretical Investigation journal August 2009
O 2 Activation by Metal Surfaces: Implications for Bonding and Reactivity on Heterogeneous Catalysts journal November 2017
Atomic Oxygen Adsorption on Au(111) Surfaces with Defects journal January 2009
Composition, structure, and stability of RuO 2 ( 110 ) as a function of oxygen pressure journal December 2001
Active site densities, oxygen activation and adsorbed reactive oxygen in alcohol activation on npAu catalysts journal January 2016
A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives journal October 1999
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Ozone-Activated Nanoporous Gold: A Stable and Storable Material for Catalytic Oxidation journal June 2015
Direct visualization of quasi-ordered oxygen chain structures on Au(110)-(1 × 2) journal August 2016
Interaction of oxygen with Au surfaces: A LEED, AES and ELS study journal January 1980
Adsorption and Dissociation of O 2 on Gold Surfaces:  Effect of Steps and Strain journal September 2003
Projector augmented-wave method journal December 1994
On the theoretical understanding of the unexpected O 2 activation by nanoporous gold journal January 2011
Effect of surface steps on the diffusion of adsorbates investigated with angle-resolved photoelectron spectroscopy journal July 2012
Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations journal March 2012
Diffusion on stepped surfaces III. Enhanced diffusion along step edges journal September 1994
Toward Controlled Modification of Nanoporous Gold. A Detailed Surface Science Study on Cleaning and Oxidation journal February 2012
Oxygen adsorption and oxidation reactions on Au(211) surfaces: Exposures using O2 at high pressures and ozone (O3) in UHV journal October 2006
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
Spillover in Heterogeneous Catalysis journal May 1995
CO Adsorption and Reaction on Clean and Oxygen-Covered Au(211) Surfaces journal September 2006
Understanding Trends in Catalytic Activity: The Effect of Adsorbate–Adsorbate Interactions for CO Oxidation Over Transition Metals journal February 2010
Selectivity Control in Gold-Mediated Esterification of Methanol journal May 2009
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal February 2009
Oxygen adsorption on spontaneously reconstructed Au(511) journal January 2019
Gold catalysts in environmental remediation and water-gas shift technologies journal January 2013
Nanoporous Gold: Understanding the Origin of the Reactivity of a 21st Century Catalyst Made by Pre-Columbian Technology journal September 2015
A grid-based Bader analysis algorithm without lattice bias journal January 2009
Investigation of CO Oxidation Transient Kinetics on an Oxygen Pre-covered Au(211) Stepped Surface journal December 2008
Chemisorbed Oxygen on the Au(321) Surface Alloyed with Silver: A First-Principles Investigation journal April 2015
The mystery of gold's chemical activity: local bonding, morphology and reactivity of atomic oxygen journal January 2011
Critical Size for O 2 Dissociation by Au Nanoparticles journal February 2009
Silver residues as a possible key to a remarkable oxidative catalytic activity of nanoporous gold journal January 2011
Role of defects in propene adsorption and reaction on a partially O-covered Au(111) surface journal January 2011
Predicting Gold-Mediated Catalytic Oxidative-Coupling Reactions from Single Crystal Studies journal December 2013
Catalysis by Unsupported Skeletal Gold Catalysts journal November 2013
Characterization of methoxy adsorption on some transition metals: A first principles density functional theory study journal January 2005
Predicting and Comparing C–M and O–M Bond Strengths for Adsorption on Transition Metal Surfaces journal January 2014
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Ab initiomolecular dynamics for liquid metals journal January 1993
Generalized Gradient Approximation Made Simple journal October 1996
How Does Nanoporous Gold Dissociate Molecular Oxygen? journal July 2016
Nanoporous Gold Catalysts for Selective Gas-Phase Oxidative Coupling of Methanol at Low Temperature journal January 2010
Efficient CO Oxidation at Low Temperature on Au(111) journal October 2006
Adsorption of Atomic and Molecular Oxygen on the Au(321) Surface:  DFT Study journal October 2007
Electrochemical Reduction of Oxygen on Gold Surfaces:  A Density Functional Theory Study of Intermediates and Reaction Paths journal January 2007
Atomic origins of the high catalytic activity of nanoporous gold journal August 2012
Nanoporous gold: a new material for catalytic and sensor applications journal January 2010
Density functional theory study of the adsorption of oxygen atoms on gold (111), (100) and (211) surfaces journal July 2011
First-principles investigations of the structure and stability of oxygen adsorption and surface oxide formation at Au(111) journal August 2007
The Important Role of Hydroxyl on Oxidation Catalysis by Gold Nanoparticles journal November 2013
Controlling O coverage and stability by alloying Au and Ag journal January 2016
Reaction mechanism for methanol oxidation on Au(111): A density functional theory study journal January 2013
From model studies on Au(111) to working conditions with unsupported nanoporous gold catalysts: Oxygen-assisted coupling reactions journal December 2013
Catalysis on nanoporous gold–silver systems: Synergistic effects toward oxidation reactions and influence of the surface composition journal March 2014

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