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Title: 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:
ORCiD logo [1];  [1]; ORCiD logo [2];  [2]; ORCiD logo [3]; ORCiD logo [1]; ORCiD logo [1]
+ Show Author Affiliations
  1. Argonne National Lab. (ANL), Argonne, IL (United States)
  2. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)
  3. 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.
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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
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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.
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@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}
}
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https://doi.org/10.1021/acs.chemmater.7b04803
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Figures / Tables:

Figure 1 Figure 1: (a) Side (left) and top (right) views of the Cu2O (110) surface slab model. Blue box indicates the size of the primitive cell of the surface. Relaxed structural models of Cu2O (110) surface with (b) no surface defects, (c) one O vacancy, and additional O atom at (d)more » ShH site and (e) B site. Brown, red and blue spheres represent Cu atoms, native O atoms in the oxide and additional O atoms, respectively. (f) Relative formation energies of ideal, O-deficient and O-excess surfaces as a function of oxygen chemical potential. The calculated formation energy of each surface slab is normalized by the formation energy of ideal surface in the O-rich limit (∆𝝁𝑶 = 𝟎 𝒆𝑽).« less
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Works referenced in this record:

Alternative energy technologies
journal, November 2001

  • Dresselhaus, M. S.; Thomas, I. L.
  • Nature, Vol. 414, Issue 6861
  • DOI: 10.1038/35104599

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
  • DOI: 10.1073/pnas.0603395103

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
  • DOI: 10.1039/c2ee02849b

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
  • DOI: 10.1038/277637a0

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
  • DOI: 10.1021/ar9001679

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
  • DOI: 10.1021/nl803258p

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
  • DOI: 10.1021/nn9015423

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
  • DOI: 10.1039/C5NR00092K

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
  • DOI: 10.1002/anie.201207199

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
  • DOI: 10.1063/1.1712115

Photocatalysis Using ZnO Thin Films and Nanoneedles Grown by Metal-Organic Chemical Vapor Deposition
journal, September 2004

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
  • DOI: 10.1149/1.2131532

Sn-Doped Hematite Nanostructures for Photoelectrochemical Water Splitting
journal, May 2011

  • Ling, Yichuan; Wang, Gongming; Wheeler, Damon A.
  • Nano Letters, Vol. 11, Issue 5
  • DOI: 10.1021/nl200708y

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
  • DOI: 10.1149/1.2120090

Electrochemical measurement on the photoelectrochemical reduction of aqueous carbon dioxide on p-Gallium phosphide and p-Gallium arsenide semiconductor electrodes
journal, March 1983

Electrochemical Photolysis of Water at a Semiconductor Electrode
journal, July 1972

  • Fujishima, Akira; Honda, Kenichi
  • Nature, Vol. 238, Issue 5358, p. 37-38
  • DOI: 10.1038/238037a0

Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
journal, January 2011

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
  • DOI: 10.1021/cr00035a013

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
  • DOI: 10.1039/c2ee02665a

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
  • DOI: 10.1021/ja108791u

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
  • DOI: 10.1021/jp106579b

Engineering TiO2 nanomaterials for CO2 conversion/solar fuels
journal, October 2012

Fine structure of excitons in Cu 2 O
journal, March 1997

Band-structure calculations for the 3 d transition metal oxides in G W
journal, February 2013

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
  • DOI: 10.1039/c3ra45387a

Sonochemical synthesis and photocatalysis of porous Cu 2 O nanospheres with controllable structures
journal, December 2008

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
  • DOI: 10.1039/a707440i

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
  • DOI: 10.1002/pssb.201248128

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
  • DOI: 10.1021/jp406454c

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
  • DOI: 10.1002/cphc.201300080

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
  • DOI: 10.1039/c2cc38068d

Porous-structured Cu 2 O/TiO 2 nanojunction material toward efficient CO 2 photoreduction
journal, March 2014

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
  • DOI: 10.1021/acsami.5b00822

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
  • DOI: 10.1021/jp061934y

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
  • DOI: 10.1021/jp904198d

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
  • DOI: 10.1021/ja209662v

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
  • DOI: 10.1016/j.theochem.2009.02.037

A computational study on water adsorption on Cu2O(111) surfaces: The effects of coverage and oxygen defect
journal, July 2015

Atomic structure of Cu2O(111)
journal, January 2009

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
  • DOI: 10.1021/jp407468t

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
  • DOI: 10.1021/jp3112217

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
  • DOI: 10.1021/acs.jpcc.5b00383

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
  • DOI: 10.1139/cjp-2013-0272

Opportunities and prospects in the chemical recycling of carbon dioxide to fuels
journal, November 2009

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
  • DOI: 10.1039/C4CP01943A

Hydrogenation of CO 2 to Methanol: Importance of Metal–Oxide and Metal–Carbide Interfaces in the Activation of CO 2
journal, October 2015

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
  • DOI: 10.1021/jp2087225

CO 2 dissociation activated through electron attachment on the reduced rutile TiO 2 (110)-1 × 1 surface
journal, October 2011

Modelling STM images of TiO2(110) from first-principles: Defects, water adsorption and dissociation products
journal, March 2007

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
  • DOI: 10.1021/es990561u

A Comparative Study of the Methods of Speciation Using X-ray Absorption Fine Structure
journal, March 2012

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
  • DOI: 10.1021/jacs.5b03668

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

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
  • DOI: 10.1103/PhysRevLett.77.3865

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
  • DOI: 10.1103/PhysRevB.57.1505

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
  • DOI: 10.1002/jcc.20495

A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal
journal, September 2013

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
  • DOI: 10.1088/0953-8984/22/2/022201

Van der Waals Density Functional for General Geometries
journal, June 2004

Higher-accuracy van der Waals density functional
journal, August 2010

High-pressure x-ray study of Cu 2 O and Ag 2 O
journal, May 1982

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

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
  • DOI: 10.1103/PhysRevB.13.5188

A grid-based Bader analysis algorithm without lattice bias
journal, January 2009

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
  • DOI: 10.1063/1.1329672

Bethe-Salpeter equation calculations of core excitation spectra
journal, March 2011

Efficient implementation of core-excitation Bethe–Salpeter equation calculations
journal, December 2015

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
  • DOI: 10.1088/0953-8984/21/39/395502

First-principles computation of material properties: the ABINIT software project
journal, November 2002

Optimized pseudopotentials
journal, January 1990

  • Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
  • Physical Review B, Vol. 41, Issue 2
  • DOI: 10.1103/PhysRevB.41.1227

Thermodynamic stability and structure of copper oxide surfaces: A first-principles investigation
journal, March 2007

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
  • DOI: 10.1039/c3nr00476g

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
  • DOI: 10.1021/ja3012676

TiO2-based Photocatalysis: Surface Defects, Oxygen and Charge Transfer
journal, July 2005

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
  • DOI: 10.1021/cs200055d

Copper(I)-Based p -Type Oxides for Photoelectrochemical and Photovoltaic Solar Energy Conversion
journal, August 2016

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
  • DOI: 10.1021/acs.jpcc.5b11350

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
  • DOI: 10.1107/S0909049512036783

L 2 , 3 x-ray-absorption edges of d 0 compounds: K + , Ca 2 + , Sc 3 + , and Ti 4 + in O h (octahedral) symmetry
journal, January 1990

X-ray absorption near-edge spectroscopy in bioinorganic chemistry: Application to M–O2 systems
journal, January 2013

XSEDE: Accelerating Scientific Discovery
journal, September 2014

  • Towns, John; Cockerill, Timothy; Dahan, Maytal
  • Computing in Science & Engineering, Vol. 16, Issue 5
  • DOI: 10.1109/MCSE.2014.80

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
  • DOI: 10.1002/cphc.201300080

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
  • DOI: 10.1021/cs200055d

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
  • DOI: 10.1039/c4cp05316h

Density functional study of oxygen on Cu(100) and Cu(110) surfaces
journal, February 2010

Approaching chemical accuracy with density functional calculations: Diatomic energy corrections
journal, February 2013

Theory and Application for the Scanning Tunneling Microscope
journal, June 1983

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
  • DOI: 10.1139/cjp-2013-0272
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    • DOI: 10.1002/cssc.201901352

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