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CuO Surfaces And CO2 Activation: A Dispersion-Corrected DFT+U Study

A. K. Mishra, A. Roldán, N. H. Leeuw
Published 2016 · Chemistry

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We have used computational methodology based on the density functional theory to describe both copper(I) and copper(II) oxides, followed by the investigation of a number of different low index CuO surfaces. Different magnetic orderings of all the surfaces were studied, and reconstructions of the polar surfaces are proposed. A detailed discussion on stabilities, electronic structure, and magnetic properties is presented. CuO(111) and CuO(111) were found to have the lowest surface energies, and their planes dominate in the calculated Wulff morphology of the CuO crystal. We next investigated the adsorption of CO2 on the three most exposed CuO surfaces, viz., (111), (111), and (011), by exploring various adsorption sites and configurations. We show that the CO2 molecule is activated on the CuO surfaces, with an adsorption energy of −93 kJ/mol on the (011) surface, showing exothermic adsorption, while (111) and (111) surfaces show comparatively weak adsorption. The activation of the CO2 molecule is characteriz...
This paper references
10.1016/0927-0256(96)00008-0
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
G. Kresse (1996)
10.1103/PHYSREV.140.A1133
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn (1965)
10.1103/PHYSREVB.85.235142
Importance of reference Hamiltonians containing exact exchange for accurate one-shot GW calculations of Cu 2 O
Leah Y. Isseroff (2012)
10.1021/nn507429e
Photocatalytic carbon dioxide reduction by copper oxide nanocluster-grafted niobate nanosheets.
Ge Yin (2015)
10.1063/1.3231869
Modeling the polaronic nature of p-type defects in Cu2O: the failure of GGA and GGA + U.
D. Scanlon (2009)
10.1126/science.247.4943.656
Structural Chemistry and the Local Charge Picture of Copper Oxide Superconductors
R. Cava (1990)
10.1107/S2053229613027666
Developing an approach for first-principles catalyst design: application to carbon-capture catalysis.
H. Kulik (2014)
10.1524/zkri.1901.34.1.449
XXV. Zur Frage der Geschwindigkeit des Wachsthums und der Auflösung der Krystallflächen
G. Wulff (1901)
10.1107/S0567740870001838
A refinement of the crystal structure of copper(II) oxide with a discussion of some exceptional e.s.d.'s
S. Åsbrink (1970)
10.1149/1.3561636
Electrochemical Reduction of CO2 to CH3OH at Copper Oxide Surfaces
M. Le (2011)
10.1006/JCAT.1998.2257
Catalytic Solid State Reactions on the Surface of Nanoscale Metal Oxide Particles
Y. Jiang (1998)
10.1103/PHYSREVB.47.558
Ab initio molecular dynamics for liquid metals.
G. Kresse (1993)
10.1088/0022-3719/12/22/036
The stability of ionic crystal surfaces
P. W. Tasker (1979)
10.1103/PHYSREV.139.A796
NEW METHOD FOR CALCULATING THE ONE-PARTICLE GREEN'S FUNCTION WITH APPLICATION TO THE ELECTRON-GAS PROBLEM
L. Hedin (1965)
10.1103/PHYSREVB.49.14251
Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium.
Kresse (1994)
10.1103/PHYSREVB.57.1505
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
S. Dudarev (1998)
10.1088/0022-3719/21/15/023
Magnetism in cupric oxide
J. Forsyth (1988)
10.1021/CR030063A
Chemistry and properties of nanocrystals of different shapes.
C. Burda (2005)
Facile Synthesis and Shape Evolution of Single-Crystal Cuprous Oxide
梁旭东 (2009)
10.1016/j.jcis.2010.11.022
Fine tuning of the morphology of copper oxide nanostructures and their application in ambient degradation of methylene blue.
M. Yang (2011)
10.1103/PHYSREVB.52.1433
Optical gap of CuO.
Marabelli (1995)
10.1103/PHYSREVB.38.174
Neutron scattering studies of the magnetic structure of cupric oxide.
Yang (1988)
10.1038/nchem.121
Towards the computational design of solid catalysts.
J. Norskov (2009)
10.1039/C5RA06083D
Hollow Cu2O microspheres with two active {111} and {110} facets for highly selective adsorption and photodegradation of anionic dye
D. S. Chen (2015)
Electronic Structure of Cu 2 O and CuO
J. Ghijsen (1988)
10.1103/PHYSREVB.23.5048
Self-interaction correction to density-functional approximations for many-electron systems
J. Perdew (1981)
10.1021/JP1039089
Effects on Electronic Properties of Molecule Adsorption on CuO Surfaces and Nanowires
J. Hu (2010)
10.1103/PHYSREVB.73.195107
Oxidation energies of transition metal oxides within the GGA+U framework
L. Wang (2006)
10.1021/cr300133d
New generation adsorbents for water treatment.
I. Ali (2012)
10.1016/S0360-3199(03)00109-5
A study on the photoelectrochemical properties of copper oxide thin films
Y. S. Chaudhary (2004)
10.1103/PHYSREVLETT.78.1396
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
J. Perdew (1997)
10.1039/B611969G
The p-type conduction mechanism in Cu2O: a first principles study.
M. Nolan (2006)
10.1016/J.PHYSB.2010.09.038
CO gas sensing of CuO nanostructures, synthesized by an assisted solvothermal wet chemical route
A. Aslani (2011)
Kristallogr. - Cryst
(1901)
10.1109/JMEMS.2007.893519
Nanoenergetic Materials for MEMS: A Review
C. Rossi (2007)
10.1039/FT9969200433
Atomistic simulation of dislocations, surfaces and interfaces in MgO
G. Watson (1996)
10.1016/J.SNA.2011.09.011
A CuO nanowire infrared photodetector
S. Wang (2011)
10.1103/PHYSREVB.39.4343
Magnetic neutron scattering study of single-crystal cupric oxide.
Yang (1989)
10.1103/PHYSREV.121.359
Optical Absorption of Cuprous Oxide
P. Baumeister (1961)
10.1016/J.SNB.2015.10.042
Enhanced ethanol vapour sensing performances of copper oxide nanocrystals with mixed phases
O. Lupan (2016)
10.1103/PHYSREVB.16.1746
Special points for Brillouin-zone integrations
D. Chadi (1977)
10.1063/1.330567
A photoelectrochemical determination of the position of the conduction and valence band edges of p‐type CuO
F. P. Koffyberg (1982)
10.1103/PHYSREVB.54.11169
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Kresse (1996)
10.1103/PHYSREVB.56.12818
Electronic excitations in cupric oxide
M. Takahashi (1997)
10.1021/CM000166Z
Sonochemical Synthesis and Characterization of Nanometer-Size Transition Metal Oxides from Metal Acetates
R. Kumar (2000)
10.1016/J.ELECTACTA.2009.02.065
Electrochemical performance of polycrystalline CuO nanowires as anode material for Li ion batteries
Libao Chen (2009)
10.1002/cssc.201200872
Computational approaches to the chemical conversion of carbon dioxide.
Daojian Cheng (2013)
10.1103/PHYSREVLETT.77.3865
Generalized Gradient Approximation Made Simple.
Perdew (1996)
10.1002/cphc.201300080
Tailoring copper oxide semiconductor nanorod arrays for photoelectrochemical reduction of carbon dioxide to methanol.
K. Rajeshwar (2013)
10.1016/J.RSER.2013.12.002
Energy related CO2 emissions and the progress on CCS projects: A review
R. Huamán (2014)
10.1103/PHYSREVB.25.5929
High-pressure x-ray study of Cu 2 O and Ag 2 O
A. Werner (1982)
Atoms in molecules : a quantum theory
R. Bader (1990)
10.1021/nn1030719
High-power and high-energy-density flexible pseudocapacitor electrodes made from porous CuO nanobelts and single-walled carbon nanotubes.
X. Zhang (2011)
10.1038/375561A0
Evidence for stripe correlations of spins and holes in copper oxide superconductors
J. Tranquada (1995)
10.1016/J.SUSC.2006.02.041
The surface structure of BaO on Pt(111): (2×2)-reconstructed BaO(111)
M. Bowker (2006)
10.1103/PHYSREVLETT.65.1148
Transition-metal oxides in the self-interaction-corrected density-functional formalism.
Svane (1990)
10.1016/J.COMMATSCI.2005.04.010
A fast and robust algorithm for Bader decomposition of charge density
G. Henkelman (2006)
10.1140/epjb/e2013-40949-5
Electronic structure and spectra of CuO
C. Ekuma (2014)
10.1002/jcc.20495
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
S. Grimme (2006)
10.1016/j.jcis.2012.06.044
Tailoring CuO nanostructures for enhanced photocatalytic property.
J. Liu (2012)
Electrochemical Reduction of CO2 at Copper Nanofoams
S. Sen (2014)
10.1039/c2cc38068d
Efficient solar photoelectrosynthesis of methanol from carbon dioxide using hybrid CuO-Cu2O semiconductor nanorod arrays.
Ghazaleh Ghadimkhani (2013)



This paper is referenced by
10.1021/jacs.8b07906
Steps Control the Dissociation of CO2 on Cu(100).
B. Hagman (2018)
10.1016/J.COMMATSCI.2016.05.023
Insight into the effect of surface structure on H2 adsorption and activation over different CuO(1 1 1) surfaces: A first-principle study
Genyan Hao (2016)
10.32657/10220/48087
Investigating metal oxides for C1 chemistry : a computational and experimental study
Kartavya Bhola (2019)
10.1002/poc.4017
The reaction paths of CH2O decomposition on CuO(111) surface: A DFT study
Zheliang Cao (2020)
10.1021/acsami.0c12491
Direct Identification of Antisite Cation Intermixing and Correlation with Electronic Conduction in CuBi2O4 for Photocathodes.
H. J. Jung (2020)
10.1021/ACS.JPCC.7B05385
Influence of Hubbard U Parameter in Simulating Adsorption and Reactivity on CuO: Combined Theoretical and Experimental Study
Kartavya Bhola (2017)
10.1039/C6TA01355D
Synthesis, characterization and DFT studies of zinc-doped copper oxide nanocrystals for gas sensing applications
V. Creţu (2016)
10.1039/C9TA03482J
A novel energy-dependent p-semiconductor–metal–n-semiconductor heterojunction for selectively steering charge flow in a Z-scheme photocatalyst
X. Li (2019)
10.1103/PhysRevB.100.054112
Role of Coulomb correlations in the charge density wave of CuTe
Sujung Kim (2019)
10.1016/j.vacuum.2020.109312
Effect of copper substrate oxidation and crystals orientations on nucleation of triangular graphene domains
S. Al-Kamiyani (2020)
STRUCTURE-PROPERTY RELATIONSHIPS IN ALLOY CATALYSTS AS DETERMINED USING AB-INITIO METHODS
Liang Cao (2016)
10.1016/J.MOLSTRUC.2017.09.084
Polyaniline-CuO hybrid nanocomposite with enhanced electrical conductivity
V. D. Souza (2018)
10.1021/acs.jpca.8b01917
Reaction of CO2 with Atomic Transition Metal M+/0/- Ions: A Theoretical Study.
Yun-hai Sun (2018)
10.1063/1.4958804
A density functional theory study of the adsorption behaviour of CO2 on Cu2O surfaces.
Abhishek Kumar Mishra (2016)
10.3139/146.111560
Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods
Maren Lepple (2017)
10.1002/adfm.201910118
Enhanced Electrochemical CO2 Reduction of Cu@CuxO Nanoparticles Decorated on 3D Vertical Graphene with Intrinsic sp3‐type Defect
Zhipeng Ma (2020)
10.1007/s10904-016-0411-x
Synthesis and Characterization of Nanostructured Magnesium Oxide: Insight from Solid-State Density Functional Theory Calculations
N. Singh (2016)
10.1039/C8TA01270A
CO2 and Water Activation on Ceria Nanocluster Modified TiO2 rutile (110)
S. Rhatigan (2018)
10.1088/1361-648X/ab4b34
DFT + U study of H2O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(111) surfaces.
Faozan Ahmad (2019)
10.1021/ACS.JPCA.6B08367
Dispersion Effects on the Thermodynamics and Transition States of Dimethylarsinic Acid Adsorption on Hydrated Iron (Oxyhydr)oxide Clusters from Density Functional Theory Calculations.
Adrian Adamescu (2016)
10.1039/c9tc06046d
Atomic defects in monolayer ordered double transition metal carbide (Mo2TiC2Tx) MXene and CO2 adsorption
Rasoul Khaledialidusti (2020)
10.1016/J.MTENER.2018.10.003
Electrochemical CO2 reduction to C2+ species: Heterogeneous electrocatalysts, reaction pathways, and optimization strategies
Q. Fan (2018)
10.1109/NANO.2018.8626340
Design of Photocatalysts for CO2 Reduction from First Principles
M. Nolan (2018)
10.3390/ma12203355
Size and Shape-Dependent Solubility of CuO Nanostructures
J. Leitner (2019)
10.1039/C8TA01789A
Alkaline earth metal oxide nanocluster modification of rutile TiO2 (110) promotes water activation and CO2 chemisorption
Michael Nolan (2018)
10.1016/J.CATTOD.2018.12.043
Computational density functional theory study on the selective conversion of CO2 to formate on homogeneously and heterogeneously mixed CuFeO2 and CuO surfaces
S. H. Yoon (2019)
10.1016/J.PROCI.2018.05.113
Redox reaction process between hydrocarbon and adsorbed NOx over lean NOx trap catalyst
Bo Li (2019)
10.1073/pnas.1917237117
Defects in nanosilica catalytically convert CO2 to methane without any metal and ligand
Amit K Mishra (2020)
10.1021/acs.langmuir.7b02840
Synthesis and Characterization of ZnO/CuO Vertically Aligned Hierarchical Tree-like Nanostructure.
Zhengxin Li (2018)
10.1039/c8cp03481h
A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite.
J. Maul (2018)
10.1021/ACSCATAL.6B01529
Combined EXAFS, XRD, DRIFTS, and DFT Study of Nano Copper-Based Catalysts for CO2 Hydrogenation
M. Bersani (2016)
10.1016/j.mcat.2020.111181
Role of surface defects in CO2 adsorption and activation on CuFeO2 delafossite oxide
Carmen Baiano (2020)
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