CO Adsorption on the “29” Cu x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study

Hensley, Alyssa J. R.; Therrien, Andrew J.; Zhang, Renqin; Marcinkowski, Matthew D.; Lucci, Felicia R.; Sykes, E. Charles H.; McEwen, Jean-Sabin

doi:10.1021/acs.jpcc.6b07670

Title: CO Adsorption on the “29” Cu _x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study

Journal Article · 28 October 2016 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.6b07670 · OSTI ID:1330391

Hensley, Alyssa J. R.; Therrien, Andrew J. ^[1]; Zhang, Renqin; Marcinkowski, Matthew D. ^[1]; Lucci, Felicia R. ^[1]; Sykes, E. Charles H. ^[1]; McEwen, Jean-Sabin

Department of Chemistry, Tufts University, Medford, Massachusetts 02155, United States

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-05ER15730

OSTI ID:: 1330391

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 44 Vol. 120; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (53)

Mechanistic Study of CO Titration on Cu _x O/Cu(1 1 1) ( x ≤2) Surfaces An, Wei; Baber, Ashleigh E.; Xu, Fang ChemCatChem, Vol. 6, Issue 8 https://doi.org/10.1002/cctc.201402177	journal	June 2014
Potassium-Induced Effect on the Structure and Chemical Activity of the Cu _x O/Cu(1 1 1) ( x ≤ 2) Surface: A Combined Scanning Tunneling Microscopy and Density Functional Theory Study An, Wei; Xu, Fang; Stacchiola, Dario ChemCatChem, Vol. 7, Issue 23 https://doi.org/10.1002/cctc.201500719	journal	November 2015
CO oxidation on a Cu(100) catalyst Szanyi, J�nos; Wayne Goodman, D. Catalysis Letters, Vol. 21, Issue 1-2 https://doi.org/10.1007/BF00767382	journal	January 1993
The mechanism of CO oxidation over Cu(110): Effect of CO gas energy Domagala, Melanie E.; Campbell, Charles T. Catalysis Letters, Vol. 9, Issue 1-2 https://doi.org/10.1007/BF00769083	journal	January 1991
Methanol synthesis on a Cu(100) catalyst Szanyi, J�nos; Goodman, D. Wayne Catalysis Letters, Vol. 10, Issue 5-6 https://doi.org/10.1007/BF00769173	journal	January 1991
A density functional theory study of CO oxidation on CuO1-x(111) Yang, Bing-Xing; Ye, Li-Ping; Gu, Hui-Jie Journal of Molecular Modeling, Vol. 21, Issue 8 https://doi.org/10.1007/s00894-015-2726-x	journal	July 2015
A kinetic model of the water gas shift reaction Ovesen, C. V.; Stoltze, P.; Nørskov, J. K. Journal of Catalysis, Vol. 134, Issue 2 https://doi.org/10.1016/0021-9517(92)90334-E	journal	April 1992
Reaction of methanol with Cu(111) and Cu(111) + O(ads) Russell, J. N.; Gates, S. M.; Yates, J. T. Surface Science, Vol. 163, Issue 2-3 https://doi.org/10.1016/0039-6028(85)91077-5	journal	November 1985
FT-rairs, eels and leed studies of the adsorption of carbon monoxide on Cu(111) Raval, R.; Parker, S. F.; Pemble, M. E. Surface Science, Vol. 203, Issue 3 https://doi.org/10.1016/0039-6028(88)90088-X	journal	September 1988
Two new oxygen induced reconstructions on Cu(111) Jensen, F.; Besenbacher, F.; Stensgaard, I. Surface Science, Vol. 269-270 https://doi.org/10.1016/0039-6028(92)91282-G	journal	May 1992
CO adsorption studies on a stepped Cu(111) surface Bönicke, Ilva; Kirstein, Wolfgang; Spinzig, Stephan Surface Science, Vol. 313, Issue 3 https://doi.org/10.1016/0039-6028(94)90044-2	journal	July 1994
Thermal desorption of gases Redhead, P. A. Vacuum, Vol. 12, Issue 4 https://doi.org/10.1016/0042-207X(62)90978-8	journal	July 1962
Oxidation of Cu(111): two new oxygen induced reconstructions Jensen, F.; Besenbacher, F.; Lægsgaard, E. Surface Science Letters, Vol. 259, Issue 3 https://doi.org/10.1016/0167-2584(91)90308-E	journal	December 1991
Scanning tunneling microscopy studies of oxygen adsorption on Cu(111) Matsumoto, T.; Bennett, R. A.; Stone, P. Surface Science, Vol. 471, Issue 1-3 https://doi.org/10.1016/S0039-6028(00)00918-3	journal	January 2001
A molecular beam study of the adsorption dynamics of CO on Ru(0001), Cu(111) and a pseudomorphic Cu monolayer on Ru(0001) Kneitz, S.; Gemeinhardt, J.; Steinrück, H. -P. Surface Science, Vol. 440, Issue 3 https://doi.org/10.1016/S0039-6028(99)00773-6	journal	October 1999
The activity and state of the copper surface in methanol synthesis catalysts Chinchen, G. C.; Waugh, K. C.; Whan, D. A. Applied Catalysis, Vol. 25, Issue 1-2 https://doi.org/10.1016/S0166-9834(00)81226-9	journal	August 1986
Methanol Synthesis Klier, K. Advances in Catalysis https://doi.org/10.1016/S0360-0564(08)60455-1	book	January 1982
Pulsed-reactant in situ studies of ceria/CuO catalysts using simultaneous XRD, PDF and DRIFTS measurements Hanson, J. C.; Si, R.; Xu, W. Catalysis Today, Vol. 229 https://doi.org/10.1016/j.cattod.2013.10.087	journal	June 2014
Surface oxides of the oxygen–copper system: Precursors to the bulk oxide phase? Soon, Aloysius; Todorova, Mira; Delley, Bernard Surface Science, Vol. 601, Issue 24 https://doi.org/10.1016/j.susc.2007.06.062	journal	December 2007
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals Wellendorff, Jess; Silbaugh, Trent L.; Garcia-Pintos, Delfina Surface Science, Vol. 640 https://doi.org/10.1016/j.susc.2015.03.023	journal	October 2015
CO adsorption on cobalt: Prediction of stable surface phases Gunasooriya, G. T. Kasun Kalhara; van Bavel, Alexander P.; Kuipers, Herman P. C. E. Surface Science, Vol. 642 https://doi.org/10.1016/j.susc.2015.06.024	journal	December 2015
Stable Pt Single Atoms and Nanoclusters on Ultrathin CuO Film and Their Performances in CO Oxidation Zhou, Xiong; Yang, Wenshao; Chen, Qiwei The Journal of Physical Chemistry C, Vol. 120, Issue 3 https://doi.org/10.1021/acs.jpcc.5b11362	journal	January 2016
Structurally Accurate Model for the “29”-Structure of Cu _x O/Cu(111): A DFT and STM Study Therrien, Andrew J.; Zhang, Renqin; Lucci, Felicia R. The Journal of Physical Chemistry C, Vol. 120, Issue 20 https://doi.org/10.1021/acs.jpcc.6b01284	journal	May 2016
Methanol Steam Reforming for Hydrogen Production Palo, Daniel R.; Dagle, Robert A.; Holladay, Jamie D. Chemical Reviews, Vol. 107, Issue 10 https://doi.org/10.1021/cr050198b	journal	October 2007
Enthalpies and Entropies of Adsorption on Well-Defined Oxide Surfaces: Experimental Measurements Campbell, Charles T.; Sellers, Jason R. V. Chemical Reviews, Vol. 113, Issue 6 https://doi.org/10.1021/cr300329s	journal	December 2012
Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111) Schmidt, David J.; Chen, Wei; Wolverton, C. Journal of Chemical Theory and Computation, Vol. 8, Issue 1 https://doi.org/10.1021/ct200659c	journal	December 2011
In Situ Imaging of Cu ₂ O under Reducing Conditions: Formation of Metallic Fronts by Mass Transfer Baber, Ashleigh E.; Xu, Fang; Dvorak, Filip Journal of the American Chemical Society, Vol. 135, Issue 45 https://doi.org/10.1021/ja408506y	journal	October 2013
Methanol Oxidation on a Copper Catalyst Investigated Using in Situ X-ray Photoelectron Spectroscopy ^† Bluhm, Hendrik; Hävecker, Michael; Knop-Gericke, Axel The Journal of Physical Chemistry B, Vol. 108, Issue 38 https://doi.org/10.1021/jp040080j	journal	September 2004
Autocatalytic Reduction of a Cu ₂ O/Cu(111) Surface by CO: STM, XPS, and DFT Studies Yang, Fan; Choi, YongMan; Liu, Ping The Journal of Physical Chemistry C, Vol. 114, Issue 40 https://doi.org/10.1021/jp1029079	journal	July 2010
Reaction of CO with Preadsorbed Oxygen on Low-Index Copper Surfaces: An Ambient Pressure X-ray Photoelectron Spectroscopy and Scanning Tunneling Microscopy Study Eren, Baran; Lichtenstein, Leonid; Wu, Cheng Hao The Journal of Physical Chemistry C, Vol. 119, Issue 26 https://doi.org/10.1021/jp512831f	journal	March 2015
Thermodynamics of Environment-Dependent Oxygen Chemisorption on Pt(111) Getman, Rachel B.; Xu, Ye; Schneider, William F. The Journal of Physical Chemistry C, Vol. 112, Issue 26 https://doi.org/10.1021/jp800905a	journal	June 2008
Molecular-Scale Perspective of Water-Catalyzed Methanol Dehydrogenation to Formaldehyde Boucher, Matthew B.; Marcinkowski, Matthew D.; Liriano, Melissa L. ACS Nano, Vol. 7, Issue 7 https://doi.org/10.1021/nn402055k	journal	June 2013
Single-atom catalysis of CO oxidation using Pt1/FeOx Qiao, Botao; Wang, Aiqin; Yang, Xiaofeng Nature Chemistry, Vol. 3, Issue 8 https://doi.org/10.1038/nchem.1095	journal	July 2011
Creating single-atom Pt-ceria catalysts by surface step decoration Dvořák, Filip; Farnesi Camellone, Matteo; Tovt, Andrii Nature Communications, Vol. 7, Issue 1 https://doi.org/10.1038/ncomms10801	journal	February 2016
Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles Wang, Yang-Gang; Mei, Donghai; Glezakou, Vassiliki-Alexandra Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms7511	journal	March 2015
Phase diagram and adsorption-desorption kinetics of CO on Ru(0001) from first principles McEwen, J. -S.; Eichler, A. The Journal of Chemical Physics, Vol. 126, Issue 9 https://doi.org/10.1063/1.2464085	journal	March 2007
The Water-Gas Shift Reaction Newsome, David S. Catalysis Reviews, Vol. 21, Issue 2, p. 275-318 https://doi.org/10.1080/03602458008067535	journal	January 1980
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Theory of the scanning tunneling microscope Tersoff, J.; Hamann, D. R. Physical Review B, Vol. 31, Issue 2 https://doi.org/10.1103/PhysRevB.31.805	journal	January 1985
High-precision sampling for Brillouin-zone integration in metals Methfessel, M.; Paxton, A. T. Physical Review B, Vol. 40, Issue 6 https://doi.org/10.1103/PhysRevB.40.3616	journal	August 1989
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Oxygen adsorption and stability of surface oxides on Cu ( 111 ) : A first-principles investigation Soon, Aloysius; Todorova, Mira; Delley, Bernard Physical Review B, Vol. 73, Issue 16 https://doi.org/10.1103/PhysRevB.73.165424	journal	April 2006
Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation Soon, Aloysius; Todorova, Mira; Delley, Bernard Physical Review B, Vol. 75, Issue 12 https://doi.org/10.1103/PhysRevB.75.125420	journal	March 2007
Theory and Application for the Scanning Tunneling Microscope Tersoff, J.; Hamann, D. R. Physical Review Letters, Vol. 50, Issue 25 https://doi.org/10.1103/PhysRevLett.50.1998	journal	June 1983
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Van der Waals Density Functional for General Geometries Dion, M.; Rydberg, H.; Schröder, E. Physical Review Letters, Vol. 92, Issue 24 https://doi.org/10.1103/PhysRevLett.92.246401	journal	June 2004
Active Nonmetallic Au and Pt Species on Ceria-Based Water-Gas Shift Catalysts Fu, Q. Science, Vol. 301, Issue 5635 https://doi.org/10.1126/science.1085721	journal	August 2003
Alkali-Stabilized Pt-OHx Species Catalyze Low-Temperature Water-Gas Shift Reactions Zhai, Y.; Pierre, D.; Si, R. Science, Vol. 329, Issue 5999 https://doi.org/10.1126/science.1192449	journal	September 2010
The Active Site of Methanol Synthesis over Cu/ZnO/Al₂O₃ Industrial Catalysts Behrens, M.; Studt, F.; Kasatkin, I. Science, Vol. 336, Issue 6083, p. 893-897 https://doi.org/10.1126/science.1219831	journal	April 2012
Identification of active sites in CO oxidation and water-gas shift over supported Pt catalysts Ding, K.; Gulec, A.; Johnson, A. M. Science, Vol. 350, Issue 6257 https://doi.org/10.1126/science.aac6368	journal	September 2015

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Title: CO Adsorption on the “29” Cu _x O/Cu(111) Surface: An Integrated DFT, STM, and TPD Study