Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study
Abstract
Balancing global energy needs against increasing greenhouse gas emissions requires new methods for efficient CO2 reduction. While photoreduction of CO2 is a viable approach for fuel generation, the rational design of photocatalysts hinges on precise characterization of the surface catalytic reactions. Cu2O is a promising next-generation photocatalyst, but the atomic-scale description of the interaction between CO2 and the Cu2O surface is largely unknown, and detailed experimental measurements are lacking. In this study, density-functional-theory (DFT) calculations have been performed to identify the Cu2O (110) surface stoichiometry that favors CO2 reduction. To facilitate interpretation of scanning tunneling microscopy (STM) and X-ray absorption near-edge structures (XANES) measurements, which are useful for characterizing catalytic reactions, we present simulations based on DFT-derived surface morphologies with various adsorbate types. STM and XANES simulations were performed using the Tersoff Hamann approximation and Bethe-Salpeter equation (BSE) approach, respectively. The results provide guidance for observation of CO2 reduction reaction on, and rational surface engineering of, Cu2O (110). In conclusion, they also demonstrate the effectiveness of computational image and spectroscopy modeling as a predictive tool for surface catalysis characterization.
- Authors:
-
- Argonne National Lab. (ANL), Argonne, IL (United States)
- National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
- Purdue Univ., West Lafayette, IN (United States)
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1434330
- Grant/Contract Number:
- AC02-06CH11357
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemistry of Materials
- Additional Journal Information:
- Journal Volume: 30; Journal Issue: 6; Journal ID: ISSN 0897-4756
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Li, Liang, Zhang, Rui, Vinson, John, Shirley, Eric L., Greeley, Jeffrey P., Guest, Jeffrey R., and Chan, Maria K. Y. Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study. United States: N. p., 2018.
Web. doi:10.1021/acs.chemmater.7b04803.
Li, Liang, Zhang, Rui, Vinson, John, Shirley, Eric L., Greeley, Jeffrey P., Guest, Jeffrey R., & Chan, Maria K. Y. Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study. United States. https://doi.org/10.1021/acs.chemmater.7b04803
Li, Liang, Zhang, Rui, Vinson, John, Shirley, Eric L., Greeley, Jeffrey P., Guest, Jeffrey R., and Chan, Maria K. Y. Mon .
"Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study". United States. https://doi.org/10.1021/acs.chemmater.7b04803. https://www.osti.gov/servlets/purl/1434330.
@article{osti_1434330,
title = {Imaging Catalytic Activation of CO2 on Cu2O (110): A First-Principles Study},
author = {Li, Liang and Zhang, Rui and Vinson, John and Shirley, Eric L. and Greeley, Jeffrey P. and Guest, Jeffrey R. and Chan, Maria K. Y.},
abstractNote = {Balancing global energy needs against increasing greenhouse gas emissions requires new methods for efficient CO2 reduction. While photoreduction of CO2 is a viable approach for fuel generation, the rational design of photocatalysts hinges on precise characterization of the surface catalytic reactions. Cu2O is a promising next-generation photocatalyst, but the atomic-scale description of the interaction between CO2 and the Cu2O surface is largely unknown, and detailed experimental measurements are lacking. In this study, density-functional-theory (DFT) calculations have been performed to identify the Cu2O (110) surface stoichiometry that favors CO2 reduction. To facilitate interpretation of scanning tunneling microscopy (STM) and X-ray absorption near-edge structures (XANES) measurements, which are useful for characterizing catalytic reactions, we present simulations based on DFT-derived surface morphologies with various adsorbate types. STM and XANES simulations were performed using the Tersoff Hamann approximation and Bethe-Salpeter equation (BSE) approach, respectively. The results provide guidance for observation of CO2 reduction reaction on, and rational surface engineering of, Cu2O (110). In conclusion, they also demonstrate the effectiveness of computational image and spectroscopy modeling as a predictive tool for surface catalysis characterization.},
doi = {10.1021/acs.chemmater.7b04803},
journal = {Chemistry of Materials},
number = 6,
volume = 30,
place = {United States},
year = {2018},
month = {3}
}
Web of Science
Figures / Tables:

Works referenced in this record:
Alternative energy technologies
journal, November 2001
- Dresselhaus, M. S.; Thomas, I. L.
- Nature, Vol. 414, Issue 6861
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
Recent advances in hybrid photocatalysts for solar fuel production
journal, January 2012
- Tran, Phong D.; Wong, Lydia H.; Barber, James
- Energy & Environmental Science, Vol. 5, Issue 3
Photoelectrocatalytic reduction of carbon dioxide in aqueous suspensions of semiconductor powders
journal, February 1979
- Inoue, Tooru; Fujishima, Akira; Konishi, Satoshi
- Nature, Vol. 277, Issue 5698
Molecular Approaches to the Photocatalytic Reduction of Carbon Dioxide for Solar Fuels
journal, December 2009
- Morris, Amanda J.; Meyer, Gerald J.; Fujita, Etsuko
- Accounts of Chemical Research, Vol. 42, Issue 12
High-Rate Solar Photocatalytic Conversion of CO 2 and Water Vapor to Hydrocarbon Fuels
journal, February 2009
- Varghese, Oomman K.; Paulose, Maggie; LaTempa, Thomas J.
- Nano Letters, Vol. 9, Issue 2
Toward Solar Fuels: Photocatalytic Conversion of Carbon Dioxide to Hydrocarbons
journal, February 2010
- Roy, Somnath C.; Varghese, Oomman K.; Paulose, Maggie
- ACS Nano, Vol. 4, Issue 3
Heterogeneous catalytic conversion of CO 2 : a comprehensive theoretical review
journal, January 2015
- Li, Yawei; Chan, Siew Hwa; Sun, Qiang
- Nanoscale, Vol. 7, Issue 19
Photocatalytic Reduction of CO 2 on TiO 2 and Other Semiconductors
journal, June 2013
- Habisreutinger, Severin N.; Schmidt-Mende, Lukas; Stolarczyk, Jacek K.
- Angewandte Chemie International Edition, Vol. 52, Issue 29
Chemical Role of Holes and Electrons in ZnO Photocatalysis
journal, August 1967
- Morrison, S. R.; Freund, T.
- The Journal of Chemical Physics, Vol. 47, Issue 4
Photocatalysis Using ZnO Thin Films and Nanoneedles Grown by Metal-Organic Chemical Vapor Deposition
journal, September 2004
- Yang, J. L.; An, S. J.; Park, W. I.
- Advanced Materials, Vol. 16, Issue 18
Photooxidation of Water at α-Fe[sub 2]O[sub 3] Electrodes
journal, January 1978
- Kennedy, John H.
- Journal of The Electrochemical Society, Vol. 125, Issue 5
Sn-Doped Hematite Nanostructures for Photoelectrochemical Water Splitting
journal, May 2011
- Ling, Yichuan; Wang, Gongming; Wheeler, Damon A.
- Nano Letters, Vol. 11, Issue 5
Reduction of Carbon Dioxide to Methanol on n- and p-GaAs and p-InP. Effect of Crystal Face, Electrolyte and Current Density
journal, January 1983
- Canfield, D.
- Journal of The Electrochemical Society, Vol. 130, Issue 8
Electrochemical measurement on the photoelectrochemical reduction of aqueous carbon dioxide on p-Gallium phosphide and p-Gallium arsenide semiconductor electrodes
journal, March 1983
- Aurian-Blajeni, B.; Halmann, M.; Manassen, J.
- Solar Energy Materials, Vol. 8, Issue 4, p. 425-440
Electrochemical Photolysis of Water at a Semiconductor Electrode
journal, July 1972
- Fujishima, Akira; Honda, Kenichi
- Nature, Vol. 238, Issue 5358, p. 37-38
Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
journal, January 2011
- Chen, X.; Liu, L.; Yu, P. Y.
- Science, Vol. 331, Issue 6018
Photocatalysis on TiO2 Surfaces: Principles, Mechanisms, and Selected Results
journal, May 1995
- Linsebigler, Amy L.; Lu, Guangquan.; Yates, John T.
- Chemical Reviews, Vol. 95, Issue 3
Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces
journal, January 2012
- He, Haiying; Zapol, Peter; Curtiss, Larry A.
- Energy & Environmental Science, Vol. 5, Issue 3
Role of Water and Carbonates in Photocatalytic Transformation of CO 2 to CH 4 on Titania
journal, March 2011
- Dimitrijevic, Nada M.; Vijayan, Baiju K.; Poluektov, Oleg G.
- Journal of the American Chemical Society, Vol. 133, Issue 11
A Theoretical Study of CO 2 Anions on Anatase (101) Surface
journal, November 2010
- He, Haiying; Zapol, Peter; Curtiss, Larry A.
- The Journal of Physical Chemistry C, Vol. 114, Issue 49
Engineering TiO2 nanomaterials for CO2 conversion/solar fuels
journal, October 2012
- Liu, Guohua; Hoivik, Nils; Wang, Kaiying
- Solar Energy Materials and Solar Cells, Vol. 105
Fine structure of excitons in O
journal, March 1997
- Kavoulakis, G. M.; Chang, Yia-Chung; Baym, Gordon
- Physical Review B, Vol. 55, Issue 12
Band-structure calculations for the 3 transition metal oxides in
journal, February 2013
- Lany, Stephan
- Physical Review B, Vol. 87, Issue 8
The impact of surface structure and band gap on the optoelectronic properties of Cu2O nanoclusters of varying size and symmetry
journal, January 2014
- Sinha, Banita; Goswami, Tamal; Paul, Satadal
- RSC Advances, Vol. 4, Issue 10
Sonochemical synthesis and photocatalysis of porous Cu 2 O nanospheres with controllable structures
journal, December 2008
- Xu, Lang; Jiang, Li-Ping; Zhu, Jun-Jie
- Nanotechnology, Vol. 20, Issue 4
Cu2O as a photocatalyst for overall water splitting under visible light irradiation
journal, January 1998
- Hara, Michikazu; Kondo, Takeshi; Komoda, Mutsuko
- Chemical Communications, Issue 3
Binary copper oxide semiconductors: From materials towards devices
journal, June 2012
- Meyer, B. K.; Polity, A.; Reppin, D.
- physica status solidi (b), Vol. 249, Issue 8
First-Principles Predictions of the Structure, Stability, and Photocatalytic Potential of Cu 2 O Surfaces
journal, September 2013
- Bendavid, Leah Isseroff; Carter, Emily A.
- The Journal of Physical Chemistry B, Vol. 117, Issue 49
Tailoring Copper Oxide Semiconductor Nanorod Arrays for Photoelectrochemical Reduction of Carbon Dioxide to Methanol
journal, May 2013
- Rajeshwar, Krishnan; de Tacconi, Norma R.; Ghadimkhani, Ghazaleh
- ChemPhysChem, Vol. 14, Issue 10
Efficient solar photoelectrosynthesis of methanol from carbon dioxide using hybrid CuO–Cu2O semiconductor nanorod arrays
journal, January 2013
- Ghadimkhani, Ghazaleh; de Tacconi, Norma R.; Chanmanee, Wilaiwan
- Chemical Communications, Vol. 49, Issue 13
Porous-structured Cu 2 O/TiO 2 nanojunction material toward efficient CO 2 photoreduction
journal, March 2014
- Xu, Hua; Ouyang, Shuxin; Liu, Lequan
- Nanotechnology, Vol. 25, Issue 16
Enhanced Photoreduction CO 2 Activity over Direct Z-Scheme α-Fe 2 O 3 /Cu 2 O Heterostructures under Visible Light Irradiation
journal, April 2015
- Wang, Ji-Chao; Zhang, Lin; Fang, Wen-Xue
- ACS Applied Materials & Interfaces, Vol. 7, Issue 16
Shape Evolution and Size-Controllable Synthesis of Cu 2 O Octahedra and Their Morphology-Dependent Photocatalytic Properties
journal, July 2006
- Xu, Haolan; Wang, Wenzhong; Zhu, Wei
- The Journal of Physical Chemistry B, Vol. 110, Issue 28
Crystal Faces of Cu 2 O and Their Stabilities in Photocatalytic Reactions
journal, July 2009
- Zheng, Zhaoke; Huang, Baibiao; Wang, Zeyan
- The Journal of Physical Chemistry C, Vol. 113, Issue 32
Synthesis of Cu 2 O Nanocrystals from Cubic to Rhombic Dodecahedral Structures and Their Comparative Photocatalytic Activity
journal, December 2011
- Huang, Wan-Chen; Lyu, Lian-Ming; Yang, Yu-Chen
- Journal of the American Chemical Society, Vol. 134, Issue 2
Bulk and surface properties of Cu2O: A first-principles investigation
journal, June 2009
- Islam, Mazharul M.; Diawara, Boubakar; Maurice, Vincent
- Journal of Molecular Structure: THEOCHEM, Vol. 903, Issue 1-3
A computational study on water adsorption on Cu2O(111) surfaces: The effects of coverage and oxygen defect
journal, July 2015
- Yu, Xiaohu; Zhang, Xuemei; Wang, Shengguang
- Applied Surface Science, Vol. 343
Atomic structure of Cu2O(111)
journal, January 2009
- Önsten, Anneli; Göthelid, Mats; Karlsson, Ulf O.
- Surface Science, Vol. 603, Issue 2
CO 2 Adsorption on Cu 2 O(111): A DFT+U and DFT-D Study
journal, November 2013
- Bendavid, Leah Isseroff; Carter, Emily A.
- The Journal of Physical Chemistry C, Vol. 117, Issue 49
Role of Defects in Surface Chemistry on Cu 2 O(111)
journal, September 2013
- Önsten, Anneli; Weissenrieder, Jonas; Stoltz, Dunja
- The Journal of Physical Chemistry C, Vol. 117, Issue 38
Cooperative Effects in Water Binding to Cuprous Oxide Surfaces
journal, April 2015
- Riplinger, Christoph; Carter, Emily A.
- The Journal of Physical Chemistry C, Vol. 119, Issue 17
Density functional theory periodic slab calculations of adsorption and dissociation of H 2 O on the Cu 2 O(110):CuO surface
journal, December 2013
- Saraireh, Sherin A.; Altarawneh, Mohammednoor
- Canadian Journal of Physics, Vol. 91, Issue 12
Opportunities and prospects in the chemical recycling of carbon dioxide to fuels
journal, November 2009
- Centi, Gabriele; Perathoner, Siglinda
- Catalysis Today, Vol. 148, Issue 3-4
The bending machine: CO 2 activation and hydrogenation on δ-MoC(001) and β-Mo 2 C(001) surfaces
journal, January 2014
- Posada-Pérez, Sergio; Viñes, Francesc; Ramirez, Pedro J.
- Phys. Chem. Chem. Phys., Vol. 16, Issue 28
Hydrogenation of CO 2 to Methanol: Importance of Metal–Oxide and Metal–Carbide Interfaces in the Activation of CO 2
journal, October 2015
- Rodriguez, José A.; Liu, Ping; Stacchiola, Dario J.
- ACS Catalysis, Vol. 5, Issue 11
Photocatalytic CO 2 Reduction with H 2 O on TiO 2 Nanocrystals: Comparison of Anatase, Rutile, and Brookite Polymorphs and Exploration of Surface Chemistry
journal, July 2012
- Liu, Lianjun; Zhao, Huilei; Andino, Jean M.
- ACS Catalysis, Vol. 2, Issue 8
Synthesis, Characterization, Electronic Structure, and Photocatalytic Behavior of CuGaO 2 and CuGa 1– x Fe x O 2 ( x = 0.05, 0.10, 0.15, 0.20) Delafossites
journal, January 2012
- Lekse, Jonathan W.; Underwood, M. Kylee; Lewis, James P.
- The Journal of Physical Chemistry C, Vol. 116, Issue 2
CO dissociation activated through electron attachment on the reduced rutile TiO (110)-1 1 surface
journal, October 2011
- Tan, Shijing; Zhao, Yan; Zhao, Jin
- Physical Review B, Vol. 84, Issue 15
Modelling STM images of TiO2(110) from first-principles: Defects, water adsorption and dissociation products
journal, March 2007
- Teobaldi, G.; Hofer, W. A.; Bikondoa, O.
- Chemical Physics Letters, Vol. 437, Issue 1-3
XANES Study of Cu 2+ -Binding Sites in Aquatic Humic Substances
journal, June 2000
- Frenkel, Anatoly I.; Korshin, Gregory V.; Ankudinov, Alexei L.
- Environmental Science & Technology, Vol. 34, Issue 11
A Comparative Study of the Methods of Speciation Using X-ray Absorption Fine Structure
journal, March 2012
- Gaur, A.; Shrivastava, B. D.
- Acta Physica Polonica A, Vol. 121, Issue 3
Carbon Dioxide Conversion to Methanol over Size-Selected Cu 4 Clusters at Low Pressures
journal, July 2015
- Liu, Cong; Yang, Bing; Tyo, Eric
- Journal of the American Chemical Society, Vol. 137, Issue 27
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
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
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
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998
- Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y.
- Physical Review B, Vol. 57, Issue 3, p. 1505-1509
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
A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal
journal, September 2013
- Brandenburg, Jan Gerit; Grimme, Stefan
- Theoretical Chemistry Accounts, Vol. 132, Issue 11
Chemical accuracy for the van der Waals density functional
journal, December 2009
- Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos
- Journal of Physics: Condensed Matter, Vol. 22, Issue 2
Van der Waals Density Functional for General Geometries
journal, June 2004
- Dion, M.; Rydberg, H.; Schröder, E.
- Physical Review Letters, Vol. 92, Issue 24
Higher-accuracy van der Waals density functional
journal, August 2010
- Lee, Kyuho; Murray, Éamonn D.; Kong, Lingzhu
- Physical Review B, Vol. 82, Issue 8
High-pressure x-ray study of O and O
journal, May 1982
- Werner, A.; Hochheimer, H. D.
- Physical Review B, Vol. 25, Issue 9
Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992
- Neugebauer, Jörg; Scheffler, Matthias
- Physical Review B, Vol. 46, Issue 24
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
A grid-based Bader analysis algorithm without lattice bias
journal, January 2009
- Tang, W.; Sanville, E.; Henkelman, G.
- Journal of Physics: Condensed Matter, Vol. 21, Issue 8
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
Bethe-Salpeter equation calculations of core excitation spectra
journal, March 2011
- Vinson, J.; Rehr, J. J.; Kas, J. J.
- Physical Review B, Vol. 83, Issue 11
Efficient implementation of core-excitation Bethe–Salpeter equation calculations
journal, December 2015
- Gilmore, K.; Vinson, John; Shirley, E. L.
- Computer Physics Communications, Vol. 197
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009
- Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
- Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
First-principles computation of material properties: the ABINIT software project
journal, November 2002
- Gonze, X.; Beuken, J. -M.; Caracas, R.
- Computational Materials Science, Vol. 25, Issue 3
Optimized pseudopotentials
journal, January 1990
- Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
- Physical Review B, Vol. 41, Issue 2
Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation
journal, March 2007
- Soon, Aloysius; Todorova, Mira; Delley, Bernard
- Physical Review B, Vol. 75, Issue 12
Defective TiO2 with oxygen vacancies: synthesis, properties and photocatalytic applications
journal, January 2013
- Pan, Xiaoyang; Yang, Min-Quan; Fu, Xianzhi
- Nanoscale, Vol. 5, Issue 9
Effect of Nature and Location of Defects on Bandgap Narrowing in Black TiO 2 Nanoparticles
journal, April 2012
- Naldoni, Alberto; Allieta, Mattia; Santangelo, Saveria
- Journal of the American Chemical Society, Vol. 134, Issue 18
TiO2-based Photocatalysis: Surface Defects, Oxygen and Charge Transfer
journal, July 2005
- Thompson, Tracy L.; Yates, John T.
- Topics in Catalysis, Vol. 35, Issue 3-4
Mechanism of Methanol Synthesis on Cu through CO 2 and CO Hydrogenation
journal, February 2011
- Grabow, L. C.; Mavrikakis, M.
- ACS Catalysis, Vol. 1, Issue 4
Copper(I)-Based p -Type Oxides for Photoelectrochemical and Photovoltaic Solar Energy Conversion
journal, August 2016
- Sullivan, Ian; Zoellner, Brandon; Maggard, Paul A.
- Chemistry of Materials, Vol. 28, Issue 17
The Surface Structure of Cu 2 O(100)
journal, February 2016
- Soldemo, Markus; Stenlid, Joakim Halldin; Besharat, Zahra
- The Journal of Physical Chemistry C, Vol. 120, Issue 8
A hard X-ray nanoprobe beamline for nanoscale microscopy
journal, September 2012
- Winarski, Robert P.; Holt, Martin V.; Rose, Volker
- Journal of Synchrotron Radiation, Vol. 19, Issue 6
Calculations of near-edge x-ray-absorption spectra of gas-phase and chemisorbed molecules by means of density-functional and transition-potential theory
journal, September 1998
- Triguero, L.; Pettersson, L. G. M.; Ågren, H.
- Physical Review B, Vol. 58, Issue 12
, 3 x-ray-absorption edges of compounds: , , , and in (octahedral) symmetry
journal, January 1990
- de Groot, F. M. F.; Fuggle, J. C.; Thole, B. T.
- Physical Review B, Vol. 41, Issue 2
X-ray absorption near-edge spectroscopy in bioinorganic chemistry: Application to M–O2 systems
journal, January 2013
- Sarangi, Ritimukta
- Coordination Chemistry Reviews, Vol. 257, Issue 2
XSEDE: Accelerating Scientific Discovery
journal, September 2014
- Towns, John; Cockerill, Timothy; Dahan, Maytal
- Computing in Science & Engineering, Vol. 16, Issue 5
Tailoring Copper Oxide Semiconductor Nanorod Arrays for Photoelectrochemical Reduction of Carbon Dioxide to Methanol
journal, May 2013
- Rajeshwar, Krishnan; de Tacconi, Norma R.; Ghadimkhani, Ghazaleh
- ChemPhysChem, Vol. 14, Issue 10
Mechanism of Methanol Synthesis on Cu through CO 2 and CO Hydrogenation
journal, February 2011
- Grabow, L. C.; Mavrikakis, M.
- ACS Catalysis, Vol. 1, Issue 4
X-ray spectroscopy as a probe for lithium polysulfide radicals
journal, January 2015
- Pascal, Tod A.; Pemmaraju, C. D.; Prendergast, David
- Physical Chemistry Chemical Physics, Vol. 17, Issue 12
Density functional study of oxygen on Cu(100) and Cu(110) surfaces
journal, February 2010
- Duan, X.; Warschkow, O.; Soon, A.
- Physical Review B, Vol. 81, Issue 7
Approaching chemical accuracy with density functional calculations: Diatomic energy corrections
journal, February 2013
- Grindy, Scott; Meredig, Bryce; Kirklin, Scott
- Physical Review B, Vol. 87, Issue 7
Theory and Application for the Scanning Tunneling Microscope
journal, June 1983
- Tersoff, J.; Hamann, D. R.
- Physical Review Letters, Vol. 50, Issue 25
Density functional theory periodic slab calculations of adsorption and dissociation of H 2 O on the Cu 2 O(110):CuO surface
journal, December 2013
- Saraireh, Sherin A.; Altarawneh, Mohammednoor
- Canadian Journal of Physics, Vol. 91, Issue 12
Works referencing / citing this record:
Theoretical prediction of LiScO 2 nanosheets as a cathode material for Li–O 2 batteries
journal, January 2018
- Liu, Zhixiao; Deng, Huiqiu; Zhang, Shiguo
- Physical Chemistry Chemical Physics, Vol. 20, Issue 34
Cu2O concave hexapod microcrystals: selective facet etching and highly improved photocatalytic performance
journal, October 2018
- Li, Pengwei; Liu, Lina; Qin, Dongjie
- Journal of Materials Science, Vol. 54, Issue 4
Visible light-driven enhanced CO 2 reduction by water over Cu modified S-doped g-C 3 N 4
journal, January 2019
- Ojha, Niwesh; Bajpai, Abhinav; Kumar, Sushant
- Catalysis Science & Technology, Vol. 9, Issue 17
Modulating Epitaxial Atomic Structure of Antimonene through Interface Design
journal, May 2019
- Niu, Tianchao; Zhou, Wenhan; Zhou, Dechun
- Advanced Materials, Vol. 31, Issue 29
CO 2 Reduction of Hybrid Cu 2 O–Cu/Gas Diffusion Layer Electrodes and their Integration in a Cu‐based Photoelectrocatalytic Cell
journal, August 2019
- Brito, Juliana Ferreira; Genovese, Chiara; Tavella, Francesco
- ChemSusChem, Vol. 12, Issue 18
Atomistic determination of the surface structure of Cu 2 O(111): experiment and theory
journal, January 2018
- Zhang, Rui; Li, Liang; Frazer, Laszlo
- Physical Chemistry Chemical Physics, Vol. 20, Issue 43