Tuning the Deoxygenation of Bulk-Dissolved Oxygen in Copper

Li, Chaoran; Zhang, Peihong; Wang, Jianyu; Boscoboinik, Jorge Anibal; Zhou, Guangwen

doi:10.1021/acs.jpcc.7b12030

Title: Tuning the Deoxygenation of Bulk-Dissolved Oxygen in Copper

Journal Article · 05 April 2018 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.7b12030 · OSTI ID:1459172

Li, Chaoran ^[1]; Zhang, Peihong ^[2]; Wang, Jianyu ^[1]; Boscoboinik, Jorge Anibal ^[3];

^[1]

State Univ. of New York at Binghamton, NY (United States)
Univ. at Buffalo, NY (United States). Dept. of Physics
Brookhaven National Lab. (BNL), Upton, NY (United States). Center for Functional Nanomaterials (CFN)

Using synchrotron-based ambient-pressure X-ray photoelectron spectroscopy, we report the tuning of the deoxygenation process of bulk dissolved oxygen in copper via a combination of H₂ gas flow and elevated temperature. Here, we show that a critical temperature of ~580 °C exists for driving segregation of bulk dissolved oxygen to form chemisorbed oxygen on the Cu surface, which subsequently reacts with hydrogen to form OH species and then H₂O molecules that desorb from the surface. This deoxygenation process is tunable by a progressive stepwise increase of temperature that results in surface segregation of oxygen from deeper regions of bulk Cu. Using atomistic simulations, we show that the bulk-dissolved oxygen occupies octahedral sites of the Cu lattice and the deoxygenation process involves oxygen migration between octahedral and tetrahedral sites with a diffusion barrier of ~0.5 eV.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0012704

OSTI ID:: 1459172

Report Number(s):: BNL--207807-2018-JAAM

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 15 Vol. 122; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (68)

Enhanced Mechanical Properties of Graphene/Copper Nanocomposites Using a Molecular-Level Mixing Process Hwang, Jaewon; Yoon, Taeshik; Jin, Sung Hwan Advanced Materials, Vol. 25, Issue 46 https://doi.org/10.1002/adma.201302495	journal	August 2013
Spectres de photoélectrons X de composés solides de cuivre Relation entre la présence de raies satellites et l'état d'oxydation du cuivre Robert, T.; Offergeld, G. Physica Status Solidi (a), Vol. 14, Issue 1 https://doi.org/10.1002/pssa.2210140134	journal	November 1972
Diffusivity and solubility of oxygen in solid copper using potentiostatic and potentiometric techniques Narula, M. L.; Tare, V. B.; Worrell, W. L. Metallurgical Transactions B, Vol. 14, Issue 4 https://doi.org/10.1007/BF02653953	journal	December 1983
Oxidant types in copper–dioxygen chemistry: the ligand coordination defines the Cu n -O2 structure and subsequent reactivity Hatcher, Lanying Q.; Karlin, Kenneth D. JBIC Journal of Biological Inorganic Chemistry, Vol. 9, Issue 6 https://doi.org/10.1007/s00775-004-0578-4	journal	August 2004
Characterization of oxygen species adsorbed on copper and nickel oxides by X-ray photoelectron spectroscopy Robert, T.; Bartel, M.; Offergeld, G. Surface Science, Vol. 33, Issue 1 https://doi.org/10.1016/0039-6028(72)90103-3	journal	October 1972
Structure, composition and thermal properties of cerium oxide films on platinum {111} Hardacre, Christopher; Roe, Gerard M.; Lambert, Richard M. Surface Science, Vol. 326, Issue 1-2 https://doi.org/10.1016/0039-6028(94)00783-7	journal	March 1995
Charge transfer transition accompanying x-ray photoionization in transition-metal compounds Kim, K. S. Journal of Electron Spectroscopy and Related Phenomena, Vol. 3, Issue 3 https://doi.org/10.1016/0368-2048(74)80012-5	journal	January 1974
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Mechanisms for decoration of dislocations by small dislocation loops under cascade damage conditions Trinkaus, H.; Singh, B. N.; Foreman, A. J. E. Journal of Nuclear Materials, Vol. 249, Issue 2-3 https://doi.org/10.1016/S0022-3115(97)00230-4	journal	October 1997
Segregation of cascade induced interstitial loops at dislocations: possible effect on initiation of plastic deformation Trinkaus, H.; Singh, B. N.; Foreman, A. J. E. Journal of Nuclear Materials, Vol. 251 https://doi.org/10.1016/S0022-3115(97)00246-8	journal	November 1997
First principles calculation of oxygen adsorption and reconstruction of Cu(110) surface Liem, S. Y.; Kresse, G.; Clarke, J. H. R. Surface Science, Vol. 415, Issue 1-2 https://doi.org/10.1016/S0039-6028(98)00591-3	journal	September 1998
Methanol reforming for fuel-cell applications: development of zirconia-containing Cu–Zn–Al catalysts Breen, John P.; Ross, Julian R. H. Catalysis Today, Vol. 51, Issue 3-4 https://doi.org/10.1016/S0920-5861(99)00038-3	journal	July 1999
Driving force and growth mechanism for spontaneous oxide nanowire formation during the thermal oxidation of metals Yuan, Lu; Wang, Yiqian; Mema, Rediola Acta Materialia, Vol. 59, Issue 6 https://doi.org/10.1016/j.actamat.2010.12.052	journal	April 2011
Observations of grain boundary impurities in nanocrystalline Al and their influence on microstructural stability and mechanical behaviour Tang, F.; Gianola, D. S.; Moody, M. P. Acta Materialia, Vol. 60, Issue 3 https://doi.org/10.1016/j.actamat.2011.10.061	journal	February 2012
Interaction of oxygen interstitials with lattice faults in Ti Ghazisaeidi, M.; Trinkle, D. R. Acta Materialia, Vol. 76 https://doi.org/10.1016/j.actamat.2014.05.025	journal	September 2014
Resolving surface chemical states in XPS analysis of first row transition metals, oxides and hydroxides: Sc, Ti, V, Cu and Zn Biesinger, Mark C.; Lau, Leo W. M.; Gerson, Andrea R. Applied Surface Science, Vol. 257, Issue 3 https://doi.org/10.1016/j.apsusc.2010.07.086	journal	November 2010
Effect of surface stresses on CuO nanowire growth in the thermal oxidation of copper Mema, Rediola; Yuan, Lu; Du, Qingtian Chemical Physics Letters, Vol. 512, Issue 1-3 https://doi.org/10.1016/j.cplett.2011.07.012	journal	August 2011
CuO reduction induced formation of CuO/Cu2O hybrid oxides Yuan, Lu; Yin, Qiyue; Wang, Yiqian Chemical Physics Letters, Vol. 590 https://doi.org/10.1016/j.cplett.2013.10.040	journal	December 2013
Density functional theory study of the partial oxidation of methanol on copper surfaces Sakong, S.; Gros, A. Journal of Catalysis, Vol. 231, Issue 2 https://doi.org/10.1016/j.jcat.2005.02.009	journal	April 2005
Photoelectron spectroscopy under ambient pressure and temperature conditions Frank Ogletree, D.; Bluhm, Hendrik; Hebenstreit, Eleonore D. Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 601, Issue 1-2 https://doi.org/10.1016/j.nima.2008.12.155	journal	March 2009
Physical properties of α-Fe upon the introduction of H, He, C, and N Sakuraya, Seiji; Takahashi, Keisuke; Wang, Shuai Solid State Communications, Vol. 195 https://doi.org/10.1016/j.ssc.2014.07.008	journal	October 2014
Ambient pressure photoelectron spectroscopy: A new tool for surface science and nanotechnology Salmeron, M.; Schlogl, R. Surface Science Reports, Vol. 63, Issue 4 https://doi.org/10.1016/j.surfrep.2008.01.001	journal	April 2008
Molecularly intact and dissociative adsorption of water on clean Cu(110): A comparison with the water/Ru(001) system Andersson, K.; Gómez, A.; Glover, C. Surface Science, Vol. 585, Issue 3 https://doi.org/10.1016/j.susc.2005.04.024	journal	July 2005
Density functional theory study of O–H and C–H bond scission of methanol catalyzed by a chemisorbed oxygen layer on Cu(111) Li, Jonathan; Zhou, Guangwen Surface Science, Vol. 646 https://doi.org/10.1016/j.susc.2015.11.012	journal	April 2016
Understanding and Controlling Cu-Catalyzed Graphene Nucleation: The Role of Impurities, Roughness, and Oxygen Scavenging Braeuninger-Weimer, Philipp; Brennan, Barry; Pollard, Andrew J. Chemistry of Materials, Vol. 28, Issue 24 https://doi.org/10.1021/acs.chemmater.6b03241	journal	December 2016
Reduction of CuO and Cu ₂ O with H ₂ : H Embedding and Kinetic Effects in the Formation of Suboxides Kim, Jae Y.; Rodriguez, José A.; Hanson, Jonathan C. Journal of the American Chemical Society, Vol. 125, Issue 35 https://doi.org/10.1021/ja0301673	journal	September 2003
Autocatalytic Water Dissociation on Cu(110) at Near Ambient Conditions Andersson, Klas; Ketteler, Guido; Bluhm, Hendrik Journal of the American Chemical Society, Vol. 130, Issue 9 https://doi.org/10.1021/ja073727x	journal	March 2008
On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper Gokhale, Amit A.; Dumesic, James A.; Mavrikakis, Manos Journal of the American Chemical Society, Vol. 130, Issue 4 https://doi.org/10.1021/ja0768237	journal	January 2008
Long-Range Electron Transfer over Graphene-Based Catalyst for High-Performing Oxygen Reduction Reactions: Importance of Size, N-doping, and Metallic Impurities Choi, Chang Hyuck; Lim, Hyung-Kyu; Chung, Min Wook Journal of the American Chemical Society, Vol. 136, Issue 25 https://doi.org/10.1021/ja5033474	journal	June 2014
Propylene Oxidation on Copper Oxide Surfaces: Electronic and Geometric Contributions to Reactivity and Selectivity Reitz, John B.; Solomon, Edward I. Journal of the American Chemical Society, Vol. 120, Issue 44 https://doi.org/10.1021/ja981579s	journal	November 1998
Catalyst Chemical State during CO Oxidation Reaction on Cu(111) Studied with Ambient-Pressure X-ray Photoelectron Spectroscopy and Near Edge X-ray Adsorption Fine Structure Spectroscopy Eren, Baran; Heine, Christian; Bluhm, Hendrik Journal of the American Chemical Society, Vol. 137, Issue 34 https://doi.org/10.1021/jacs.5b07451	journal	August 2015
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
Time-resolved Studies for the Mechanism of Reduction of Copper Oxides with Carbon Monoxide: Complex Behavior of Lattice Oxygen and the Formation of Suboxides Wang, Xianqin; Hanson, Jonathan C.; Frenkel, Anatoly I. The Journal of Physical Chemistry B, Vol. 108, Issue 36 https://doi.org/10.1021/jp040366o	journal	September 2004
In Situ Studies of the Active Sites for the Water Gas Shift Reaction over Cu−CeO ₂ Catalysts: Complex Interaction between Metallic Copper and Oxygen Vacancies of Ceria Wang, Xianqin; Rodriguez, José A.; Hanson, Jonathan C. The Journal of Physical Chemistry B, Vol. 110, Issue 1 https://doi.org/10.1021/jp055467g	journal	January 2006
Hydroxyl-Induced Wetting of Metals by Water at Near-Ambient Conditions Yamamoto, Susumu; Andersson, Klas; Bluhm, Hendrik The Journal of Physical Chemistry C, Vol. 111, Issue 22 https://doi.org/10.1021/jp0731654	journal	June 2007
Bridging the Pressure Gap in Water and Hydroxyl Chemistry on Metal Surfaces: The Cu(110) Case Andersson, Klas; Ketteler, Guido; Bluhm, Hendrik The Journal of Physical Chemistry C, Vol. 111, Issue 39 https://doi.org/10.1021/jp073681u	journal	October 2007
Kinetic Barriers of the Phase Transition in the Oxygen Chemisorbed Cu(110)-(2 × 1)-O as a Function of Oxygen Coverage Li, Liang; Liu, Qianqian; Li, Jonathan The Journal of Physical Chemistry C, Vol. 118, Issue 36 https://doi.org/10.1021/jp503757k	journal	August 2014
Hydroxylation of Ultrathin Al ₂ O ₃ /NiAl(110) Films at Environmental Humidity Shavorskiy, A.; Müller, K.; Newberg, J. T. The Journal of Physical Chemistry C, Vol. 118, Issue 50 https://doi.org/10.1021/jp505587t	journal	August 2014
Influence of Subsurface Oxygen in the Catalytic CO Oxidation on Pd(111) Wrobel, Rafal J.; Becker, Stefan; Weiss, Helmut The Journal of Physical Chemistry C, Vol. 119, Issue 10 https://doi.org/10.1021/jp508952f	journal	February 2015
Adsorption of Water on Cu ₂ O and Al ₂ O ₃ Thin Films Deng, Xingyi; Herranz, Tirma; Weis, Christoph The Journal of Physical Chemistry C, Vol. 112, Issue 26 https://doi.org/10.1021/jp800944r	journal	June 2008
Growth of Large Single-Crystalline Two-Dimensional Boron Nitride Hexagons on Electropolished Copper Tay, Roland Yingjie; Griep, Mark H.; Mallick, Govind Nano Letters, Vol. 14, Issue 2 https://doi.org/10.1021/nl404207f	journal	January 2014
Thermal Properties of Graphene–Copper–Graphene Heterogeneous Films Goli, Pradyumna; Ning, Hao; Li, Xuesong Nano Letters, Vol. 14, Issue 3 https://doi.org/10.1021/nl404719n	journal	February 2014
Reduction of CuO in H₂: In Situ Time-Resolved XRD Studies Rodriguez, José A.; Kim, Jae Y.; Hanson, Jonathan C. Catalysis Letters, Vol. 85, Issue 3/4, p. 247-254 https://doi.org/10.1023/A:1022110200942	journal	February 2003
The influence of intercalated oxygen on the properties of graphene on polycrystalline Cu under various environmental conditions Blume, Raoul; Kidambi, Piran R.; Bayer, Bernhard C. Phys. Chem. Chem. Phys., Vol. 16, Issue 47 https://doi.org/10.1039/C4CP04025B	journal	January 2014
Synthesis of porous Cu ₂ O/CuO cages using Cu-based metal–organic frameworks as templates and their gas-sensing properties Wang, Yiting; Lü, Yinyun; Zhan, Wenwen Journal of Materials Chemistry A, Vol. 3, Issue 24 https://doi.org/10.1039/C5TA01108F	journal	January 2015
Investigation of solid/vapor interfaces using ambient pressure X-ray photoelectron spectroscopy Starr, D. E.; Liu, Z.; Hävecker, M. Chemical Society Reviews, Vol. 42, Issue 13 https://doi.org/10.1039/c3cs60057b	journal	January 2013
Promotion of methanol synthesis and the water-gas shift reactions by adsorbed oxygen on supported copper catalysts Chinchen, Godfrey C.; Spencer, Michael S.; Waugh, Kenneth C. Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 83, Issue 7 https://doi.org/10.1039/f19878302193	journal	January 1987
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
First principles assessment of metal/oxide interface adhesion Jiang, Yong; Smith, John R.; Evans, Anthony G. Applied Physics Letters, Vol. 92, Issue 14 https://doi.org/10.1063/1.2907339	journal	April 2008
Subsurface oxide plays a critical role in CO ₂ activation by Cu(111) surfaces to form chemisorbed CO ₂ , the first step in reduction of CO ₂ Favaro, Marco; Xiao, Hai; Cheng, Tao Proceedings of the National Academy of Sciences https://doi.org/10.1073/pnas.1701405114	journal	June 2017
Reaction of CuO with hydrogen studied by using synchrotron-based x-ray diffraction Kim, Jae Y.; Hanson, Jonathan C.; Frenkel, Anatoly I. Journal of Physics: Condensed Matter, Vol. 16, Issue 33 https://doi.org/10.1088/0953-8984/16/33/008	journal	August 2004
Impurity effects on grain boundary migration Mendelev, M. I.; Srolovitz, D. J. Modelling and Simulation in Materials Science and Engineering, Vol. 10, Issue 6 https://doi.org/10.1088/0965-0393/10/6/201	journal	October 2002
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
Electronic structure of Cu 2 O and CuO Ghijsen, J.; Tjeng, L. H.; van Elp, J. Physical Review B, Vol. 38, Issue 16 https://doi.org/10.1103/PhysRevB.38.11322	journal	December 1988
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation Perdew, John P.; Chevary, J. A.; Vosko, S. H. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.6671	journal	September 1992
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
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
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
Insight into H 2 O -ice adsorption and dissociation on metal surfaces from first-principles simulations Michaelides, Angelos; Alavi, Ali; King, David A. Physical Review B, Vol. 69, Issue 11 https://doi.org/10.1103/PhysRevB.69.113404	journal	March 2004
Water adsorption on metal surfaces: A general picture from density functional theory studies Meng, Sheng; Wang, E. G.; Gao, Shiwu Physical Review B, Vol. 69, Issue 19 https://doi.org/10.1103/PhysRevB.69.195404	journal	May 2004
Precursor to the Onset of the Bulk Oxidation of Cu(100) Li, Liang; Mi, Xi; Shi, Yunfeng Physical Review Letters, Vol. 108, Issue 17 https://doi.org/10.1103/PhysRevLett.108.176101	journal	April 2012
Step-Edge-Induced Oxide Growth During the Oxidation of Cu Surfaces Zhou, Guangwen; Luo, Langli; Li, Liang Physical Review Letters, Vol. 109, Issue 23 https://doi.org/10.1103/PhysRevLett.109.235502	journal	December 2012
Surface-Step-Induced Oscillatory Oxide Growth Li, Liang; Luo, Langli; Ciston, Jim Physical Review Letters, Vol. 113, Issue 13 https://doi.org/10.1103/PhysRevLett.113.136104	journal	September 2014
Reaction of O2 with Subsurface Oxygen Vacancies on TiO2 Anatase (101) Setvin, M.; Aschauer, U.; Scheiber, P. Science, Vol. 341, Issue 6149 https://doi.org/10.1126/science.1239879	journal	August 2013
The Role of Surface Oxygen in the Growth of Large Single-Crystal Graphene on Copper Hao, Y.; Bharathi, M. S.; Wang, L. Science, Vol. 342, Issue 6159 https://doi.org/10.1126/science.1243879	journal	October 2013
Enhanced CuO Nanowire Formation by Thermal Oxidation of Roughened Copper Yuan, Lu; Zhou, Guangwen Journal of The Electrochemical Society, Vol. 159, Issue 4 https://doi.org/10.1149/2.102204jes	journal	January 2012

Cited By (3)

Surface-reaction induced structural oscillations in the subsurface Sun, Xianhu; Zhu, Wenhui; Wu, Dongxiang Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-019-14167-1	journal	January 2020
Surface-reaction induced structural oscillations in the subsurface Sun, Xianhu; Zhu, Wenhui; Wu, Dongxiang Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-019-14167-1	journal	January 2020
A mini review of in situ near-ambient pressure XPS studies on non-noble, late transition metal catalysts Zhong, Liping; Chen, Dingkai; Zafeiratos, Spyridon Catalysis Science & Technology, Vol. 9, Issue 15 https://doi.org/10.1039/c9cy00632j	journal	January 2019

Similar Records

Methods of deoxygenating metals having oxygen dissolved therein in a solid solution

Patent · 2017 · OSTI ID:1361626

Zhang, Ying; Fang, Zhigang Zak; Sun, Pei; +2 more

Atomistic mechanisms of the initial oxidation of stepped Cu₃Au(100)

Journal Article · 2022 · Physical Review. B · OSTI ID:1856773

Zhu, Yaguang; Wu, Dongxiang; Li, Chaoran; +4 more

Oxygen-Promoted Methane Activation on Copper

Journal Article · 2017 · Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces and Biophysical Chemistry · OSTI ID:1411144

Niu, Tianchao; Jiang, Zhao; Zhu, Yaguang; +5 more

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY

Title: Tuning the Deoxygenation of Bulk-Dissolved Oxygen in Copper

Citation Formats

References (68)

Cited By (3)

Similar Records

Related Subjects