Hydroxylation of ZnO/Cu(1 1 1) inverse catalysts under ambient water vapor and the water–gas shift reaction
Abstract
© 2019 IOP Publishing Ltd. The interaction of water vapor with ZnO/CuOx/Cu(1 1 1) surfaces was investigated using synchrotron-based ambient pressure x-ray photoelectron spectroscopy (AP-XPS) and density-functional theory (DFT) calculations. Cu(1 1 1) does not dissociate the water molecule. Cleavage of O-H bonds was seen with AP-XPS after depositing ZnO or preparing CuOx on the copper substrate. The results of DFT calculations show unique behavior for ZnO/CuOx/Cu(1 1 1), not seen on Cu(1 1 1), CuOx/Cu(1 1 1) or ZnO(0 0 0). The ZnO/CuOx/Cu(1 1 1) system binds water quite well and exhibits the lowest energy barrier for O-H bond cleavage. The presence of unsaturated Zn cations in the islands of ZnO led to high chemical reactivity. In order to remove the OH from ZnO/CuOx/Cu(1 1 1) and ZnO/Cu(1 1 1) surfaces, heating to elevated temperatures was necessary. At 500-600 K, a significant coverage of OH groups was still present on the surfaces and did react with CO during the water-gas shift (WGS) process. The final state of the sample depended strongly on the amount of ZnO present on the catalyst surface. For surfaces with a ZnO coverage below 0.3 ML, the adsorption of water did not change the integritymore »
- Authors:
-
- State Univ. of New York (SUNY) at Stony Brook, NY (United States). Dept. of Chemistry
- Universidad Central de Venezuela, Caracas (Venezuela)
- Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Chemistry
- State Univ. of New York (SUNY) at Stony Brook, NY (United States). Dept. of Materials Science and Engineering
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Advanced Light Source (ALS)
- State Univ. of New York (SUNY) at Stony Brook, NY (United States). Dept. of Chemistry; Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Chemistry
- State Univ. of New York (SUNY) at Stony Brook, NY (United States). Dept. of Chemistry; Brookhaven National Lab. (BNL), Upton, NY (United States). Dept. of Chemistry; State Univ. of New York (SUNY) at Stony Brook, NY (United States). Dept. of Materials Science and Engineering
- Publication Date:
- Research Org.:
- Brookhaven National Lab. (BNL), Upton, NY (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1566290
- Alternate Identifier(s):
- OSTI ID: 1656528
- Report Number(s):
- BNL-212106-2019-JAAM
Journal ID: ISSN 0022-3727; TRN: US2000984
- Grant/Contract Number:
- SC0012704; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physics. D, Applied Physics
- Additional Journal Information:
- Journal Volume: 52; Journal Issue: 45; Journal ID: ISSN 0022-3727
- Publisher:
- IOP Publishing
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Citation Formats
Orozco, Ivan, Huang, Erwei, Gutiérrez, Ramón A., Liu, Zongyuan, Zhang, Feng, Mahapatra, Mausumi, Kang, Jindong, Kersell, Heath, Nemsak, Slavomir, Ramírez, Pedro J., Senanayake, Sanjaya D., Liu, Ping, and Rodriguez, José A.. Hydroxylation of ZnO/Cu(1 1 1) inverse catalysts under ambient water vapor and the water–gas shift reaction. United States: N. p., 2019.
Web. doi:10.1088/1361-6463/ab37da.
Orozco, Ivan, Huang, Erwei, Gutiérrez, Ramón A., Liu, Zongyuan, Zhang, Feng, Mahapatra, Mausumi, Kang, Jindong, Kersell, Heath, Nemsak, Slavomir, Ramírez, Pedro J., Senanayake, Sanjaya D., Liu, Ping, & Rodriguez, José A.. Hydroxylation of ZnO/Cu(1 1 1) inverse catalysts under ambient water vapor and the water–gas shift reaction. United States. https://doi.org/10.1088/1361-6463/ab37da
Orozco, Ivan, Huang, Erwei, Gutiérrez, Ramón A., Liu, Zongyuan, Zhang, Feng, Mahapatra, Mausumi, Kang, Jindong, Kersell, Heath, Nemsak, Slavomir, Ramírez, Pedro J., Senanayake, Sanjaya D., Liu, Ping, and Rodriguez, José A.. Wed .
"Hydroxylation of ZnO/Cu(1 1 1) inverse catalysts under ambient water vapor and the water–gas shift reaction". United States. https://doi.org/10.1088/1361-6463/ab37da. https://www.osti.gov/servlets/purl/1566290.
@article{osti_1566290,
title = {Hydroxylation of ZnO/Cu(1 1 1) inverse catalysts under ambient water vapor and the water–gas shift reaction},
author = {Orozco, Ivan and Huang, Erwei and Gutiérrez, Ramón A. and Liu, Zongyuan and Zhang, Feng and Mahapatra, Mausumi and Kang, Jindong and Kersell, Heath and Nemsak, Slavomir and Ramírez, Pedro J. and Senanayake, Sanjaya D. and Liu, Ping and Rodriguez, José A.},
abstractNote = {© 2019 IOP Publishing Ltd. The interaction of water vapor with ZnO/CuOx/Cu(1 1 1) surfaces was investigated using synchrotron-based ambient pressure x-ray photoelectron spectroscopy (AP-XPS) and density-functional theory (DFT) calculations. Cu(1 1 1) does not dissociate the water molecule. Cleavage of O-H bonds was seen with AP-XPS after depositing ZnO or preparing CuOx on the copper substrate. The results of DFT calculations show unique behavior for ZnO/CuOx/Cu(1 1 1), not seen on Cu(1 1 1), CuOx/Cu(1 1 1) or ZnO(0 0 0). The ZnO/CuOx/Cu(1 1 1) system binds water quite well and exhibits the lowest energy barrier for O-H bond cleavage. The presence of unsaturated Zn cations in the islands of ZnO led to high chemical reactivity. In order to remove the OH from ZnO/CuOx/Cu(1 1 1) and ZnO/Cu(1 1 1) surfaces, heating to elevated temperatures was necessary. At 500-600 K, a significant coverage of OH groups was still present on the surfaces and did react with CO during the water-gas shift (WGS) process. The final state of the sample depended strongly on the amount of ZnO present on the catalyst surface. For surfaces with a ZnO coverage below 0.3 ML, the adsorption of water did not change the integrity of the ZnO islands. On the other hand, for surfaces with a ZnO coverage above 0.3 ML, a ZnO → ZnxOH transformation was observed. This transformation led to a decrease in the WGS catalytic activity.},
doi = {10.1088/1361-6463/ab37da},
journal = {Journal of Physics. D, Applied Physics},
number = 45,
volume = 52,
place = {United States},
year = {2019},
month = {8}
}
Web of Science
Works referenced in this record:
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
Water Dissociation and KOH Formation on Potassium-Covered MgO/Ru(001)
journal, December 1998
- Huang, H. H.; Jiang, X.; Siew, H. L.
- Langmuir, Vol. 14, Issue 25
Water Adsorption on Cu 2 O(111) Surfaces: A Scanning Tunneling Microscopy Study
journal, September 2017
- Möller, Christoph; Nilius, Niklas
- The Journal of Physical Chemistry C, Vol. 121, Issue 38
Potassium and Water Coadsorption on TiO 2 (110): OH-Induced Anchoring of Potassium and the Generation of Single-Site Catalysts
journal, September 2016
- Grinter, David C.; R. Remesal, Elena; Luo, Si
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 19
Formation of a ZnO Overlayer in Industrial Cu/ZnO/Al 2 O 3 Catalysts Induced by Strong Metal-Support Interactions
journal, February 2015
- Lunkenbein, Thomas; Schumann, Julia; Behrens, Malte
- Angewandte Chemie International Edition, Vol. 54, Issue 15
On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
journal, January 2008
- Gokhale, Amit A.; Dumesic, James A.; Mavrikakis, Manos
- Journal of the American Chemical Society, Vol. 130, Issue 4
Low-Temperature Conversion of Methane to Methanol on CeO x /Cu 2 O Catalysts: Water Controlled Activation of the C–H Bond
journal, October 2016
- Zuo, Zhijun; Ramírez, Pedro J.; Senanayake, Sanjaya D.
- Journal of the American Chemical Society, Vol. 138, Issue 42
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996
- Kresse, G.; Furthmüller, J.
- Computational Materials Science, Vol. 6, Issue 1, p. 15-50
Water-gas shift reaction on oxide/Cu(111): Rational catalyst screening from density functional theory
journal, November 2010
- Liu, Ping
- The Journal of Chemical Physics, Vol. 133, Issue 20
Hydrogen-Bonded Cyclic Water Clusters Nucleated on an Oxide Surface
journal, September 2014
- Kronawitter, Coleman X.; Riplinger, Christoph; He, Xiaobo
- Journal of the American Chemical Society, Vol. 136, Issue 38
Nanostructured Oxides in Chemistry: Characterization and Properties
journal, September 2004
- Fernández-García, M.; Martínez-Arias, A.; Hanson, J. C.
- Chemical Reviews, Vol. 104, Issue 9
Water-gas-shift reaction on metal nanoparticles and surfaces
journal, April 2007
- Liu, Ping; Rodriguez, José A.
- The Journal of Chemical Physics, Vol. 126, Issue 16
Effect of the exchange-correlation potential and of surface relaxation on the description of the H2O dissociation on Cu(111)
journal, June 2009
- Fajín, José L. C.; Illas, Francesc; Gomes, José R. B.
- The Journal of Chemical Physics, Vol. 130, Issue 22
Special points for Brillouin-zone integrations
journal, June 1976
- Monkhorst, Hendrik J.; Pack, James D.
- Physical Review B, Vol. 13, Issue 12, p. 5188-5192
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
H2O adsorption on Cu2O(100)
journal, October 1991
- Cox, David F.; Schulz, Kirk H.
- Surface Science, Vol. 256, Issue 1-2
Vanadium oxide monolayer catalysts Preparation, characterization and catalytic activity
journal, April 1991
- Bond, Geoffrey C.; Tahir, S. Flamerz
- Applied Catalysis, Vol. 71, Issue 1
Chemical Activity of Thin Oxide Layers: Strong Interactions with the Support Yield a New Thin-Film Phase of ZnO
journal, September 2013
- Schott, Vadim; Oberhofer, Harald; Birkner, Alexander
- Angewandte Chemie International Edition, Vol. 52, Issue 45
IR-Spectroscopic Study on the Interface of Cu-Based Methanol Synthesis Catalysts: Evidence for the Formation of a ZnO Overlayer
journal, August 2017
- Schumann, Julia; Kröhnert, Jutta; Frei, Elias
- Topics in Catalysis, Vol. 60, Issue 19-20
Mechanistic Study of CO Titration on Cu x O/Cu(1 1 1) ( x ≤2) Surfaces
journal, June 2014
- An, Wei; Baber, Ashleigh E.; Xu, Fang
- ChemCatChem, Vol. 6, Issue 8
Enhancing Dissociative Adsorption of Water on Cu(111) via Chemisorbed Oxygen
journal, May 2017
- Liu, Qianqian; Li, Jonathan; Tong, Xiao
- The Journal of Physical Chemistry C, Vol. 121, Issue 22
Active sites for CO 2 hydrogenation to methanol on Cu/ZnO catalysts
journal, March 2017
- Kattel, Shyam; Ramírez, Pedro J.; Chen, Jingguang G.
- Science, Vol. 355, Issue 6331
The behavior of inverse oxide/metal catalysts: CO oxidation and water-gas shift reactions over ZnO/Cu(111) surfaces
journal, March 2019
- Mahapatra, Mausumi; Gutiérrez, Ramón A.; Kang, Jindong
- Surface Science, Vol. 681
Adsorption of Water on Cu 2 O and Al 2 O 3 Thin Films
journal, June 2008
- Deng, Xingyi; Herranz, Tirma; Weis, Christoph
- The Journal of Physical Chemistry C, Vol. 112, Issue 26
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
journal, November 2015
- An, Wei; Xu, Fang; Stacchiola, Dario
- ChemCatChem, Vol. 7, Issue 23
Water Adsorption on ZnO(0001): Transition from Triangular Surface Structures to a Disordered Hydroxyl Terminated phase
journal, June 2010
- Önsten, Anneli; Stoltz, Dunja; Palmgren, Pål
- The Journal of Physical Chemistry C, Vol. 114, Issue 25
Catalysis Science of Bulk Mixed Oxides
journal, April 2012
- Wachs, Israel E.; Routray, Kamalakanta
- ACS Catalysis, Vol. 2, Issue 6
Auger and direct electron spectra in X-ray photoelectron studies of zinc, zinc oxide, gallium and gallium oxide
journal, January 1973
- Schön, Gunnar
- Journal of Electron Spectroscopy and Related Phenomena, Vol. 2, Issue 1
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
Fundamental Studies of Well-Defined Surfaces of Mixed-Metal Oxides: Special Properties of MO x /TiO 2 (110) {M = V, Ru, Ce, or W}
journal, December 2012
- Stacchiola, Darío J.; Senanayake, Sanjaya D.; Liu, Ping
- Chemical Reviews, Vol. 113, Issue 6
Hydrogenation of CO 2 on ZnO/Cu(100) and ZnO/Cu(111) Catalysts: Role of Copper Structure and Metal–Oxide Interface in Methanol Synthesis
journal, August 2017
- Palomino, Robert M.; Ramírez, Pedro J.; Liu, Zongyuan
- The Journal of Physical Chemistry B, Vol. 122, Issue 2
ZnO(101̅0) Surface Hydroxylation under Ambient Water Vapor
journal, August 2017
- Newberg, John T.; Goodwin, Chris; Arble, Chris
- The Journal of Physical Chemistry B, Vol. 122, Issue 2
Water Gas Shift Catalysis
journal, September 2009
- Ratnasamy, Chandra; Wagner, Jon P.
- Catalysis Reviews, Vol. 51, Issue 3
Growth, Structure, and Catalytic Properties of ZnO x Grown on CuO x /Cu(111) Surfaces
journal, October 2018
- Mahapatra, Mausumi; Kang, Jindong; Ramírez, Pedro J.
- The Journal of Physical Chemistry C, Vol. 122, Issue 46
Formation of a ZnO Overlayer in Industrial Cu/ZnO/Al 2 O 3 Catalysts Induced by Strong Metal-Support Interactions
journal, February 2015
- Lunkenbein, Thomas; Schumann, Julia; Behrens, Malte
- Angewandte Chemie, Vol. 127, Issue 15
Nanostructured Oxides in Chemistry: Characterization and Properties
journal, November 2004
- Fernandez-Garcia, M.; Martinez-Arias, A.; Hanson, J. C.
- ChemInform, Vol. 35, Issue 47
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021
- Chen, Ruyi; Cui, Qirui; Liao, Liyang
- Nature Communications, Vol. 12, Issue 1
High-resolution X-ray luminescence extension imaging
journal, February 2021
- Ou, Xiangyu; Qin, Xian; Huang, Bolong
- Nature, Vol. 590, Issue 7846
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020
- Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna
- Scientific Reports, Vol. 10, Issue 1
Methanol synthesis
journal, December 1995
- Grzybowska, B.
- Applied Catalysis A: General, Vol. 133, Issue 2