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Hydrogen activation over stoichiometric and defective CeO2 surfaces: A first-principles study

  • 1.

    Department of Chemical Physics, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China

  • 2.

    Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China

Cite this:
https://doi.org/10.52396/JUST-2021-0084
  • Received Date: 21 March 2021
  • Rev Recd Date: 10 April 2021
  • Publish Date: 30 June 2021
    Abstract

  • Abstract

    Hydrogen activation plays a pivotal role in hydrogenation reactions over transition metal oxide catalysts. Clarifying hydrogen activation over ceria oxide (CeO2) is an important issue in the acetylene hydrogenation reaction. Employing density functional theory (DFT) calculations, we studied hydrogen activation over stoichiometric and defective CeO2(111), (110), and (100) surfaces. Hydrogen dissociates on the stoichiometric CeO2 surfaces only forming hydroxyl groups. The presence of oxygen vacancies can promote the H2 activation over the defective CeO2 surfaces. Both H+ and H- species can be found on the defective CeO2(111) and (100) surfaces, whereas only H+ species can be observed on the defective CeO2(110) surface. The structure sensitivity of the H2 activation over the stoichiometric and defective CeO2 surfaces is correlated with H+ and H- adsorption energies determined by the ability of the surface oxygen vacancy formation and charge distributions of Ce and O ions. Our work provides more insight into H2 activation on CeO2-based catalysts which will guide better catalyst design for hydrogenation reactions.

    Abstract

    Hydrogen activation plays a pivotal role in hydrogenation reactions over transition metal oxide catalysts. Clarifying hydrogen activation over ceria oxide (CeO2) is an important issue in the acetylene hydrogenation reaction. Employing density functional theory (DFT) calculations, we studied hydrogen activation over stoichiometric and defective CeO2(111), (110), and (100) surfaces. Hydrogen dissociates on the stoichiometric CeO2 surfaces only forming hydroxyl groups. The presence of oxygen vacancies can promote the H2 activation over the defective CeO2 surfaces. Both H+ and H- species can be found on the defective CeO2(111) and (100) surfaces, whereas only H+ species can be observed on the defective CeO2(110) surface. The structure sensitivity of the H2 activation over the stoichiometric and defective CeO2 surfaces is correlated with H+ and H- adsorption energies determined by the ability of the surface oxygen vacancy formation and charge distributions of Ce and O ions. Our work provides more insight into H2 activation on CeO2-based catalysts which will guide better catalyst design for hydrogenation reactions.
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    • References(53)
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    Liu Z, Ding D, Liu M, et al. High-performance, ceria-based solid oxide fuel cells fabricated at low temperatures. Journal of Power Sources, 2013, 241: 454-459.
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    Paier J, Penschke C, Sauer J. Oxygen defects and surface chemistry of ceria: Quantum chemical studies compared to experiment. Chemical Reviews, 2013, 113 (6): 3949-3985.
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    Vilé G, Colussi S, Krumeich F, et al. Opposite face sensitivity of CeO2 in hydrogenation and oxidation catalysis. Angewandte Chemie International Edition, 2014, 53 (45): 12069-12072.
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    Capdevila-Cortada M, García-Melchor M, López N. Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study. Journal of Catalysis, 2015, 327: 58-64.
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    Mullins D R. The surface chemistry of cerium oxide. Surface Science Reports, 2015, 70 (1): 42-85.
    [24]
    García-Mota M, Gómez-Díaz J, Novell-Leruth G, et al. A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst. Theoretical Chemistry Accounts, 2011, 128 (4): 663-673.
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    Vilé G, Dähler P, Vecchietti J, et al. Promoted ceria catalysts for alkyne semi-hydrogenation. Journal of Catalysis, 2015, 324: 69-78.
    [26]
    Ganduglia-Pirovano M V, Popa C, Sauer J, et al. Role of ceria in oxidative dehydrogenation on supported vanadia catalysts. Journal of the American Chemical Society, 2010, 132 (7): 2345-2349.
    [27]
    da Silva Alvim R, Borges I, Leitão A A. Proton migration on perfect, vacant, and doped MgO(001) surfaces: Role of dissociation residual groups. The Journal of Physical Chemistry C, 2018, 122 (38): 21841-21853.
    [28]
    Chen H Y T, Giordano L, Pacchioni G. From heterolytic to homolytic H2 dissociation on nanostructured MgO(001) films as a function of the metal support. The Journal of Physical Chemistry C, 2013, 117 (20): 10623-10629.
    [29]
    Martin D, Duprez D. Mobility of surface species on oxides. 1. Isotopic exchange of 18O2 with 16O of SiO2, Al2O3, ZrO2, MgO, CeO2, and CeO2-Al2O3. Activation by noble metals. Correlation with oxide basicity. The Journal of Physical Chemistry, 1996, 100 (22): 9429-9438.
    [30]
    García-Melchor M, López N. Homolytic products from heterolytic paths in H2 dissociation on metal oxides: The example of CeO2. The Journal of Physical Chemistry C, 2014, 118 (20): 10921-10926.
    [31]
    Syzgantseva O, Calatayud M, Minot C. Hydrogen adsorption on monoclinic (111) and (101) ZrO2 surfaces: A periodic ab initio study. The Journal of Physical Chemistry C, 2010, 114 (27): 11918-11923.
    [32]
    Wu Z, Zhang W, Xiong F, et al. Active hydrogen species on TiO2 for photocatalytic H2 production. Physical Chemistry Chemical Physics, 2014, 16 (15): 7051-7057.
    [33]
    Schweke D, Shelly L, Ben David R, et al. A comprehensive study of the ceria-H2 system: Effect of the reaction conditions on the reduction extent and intermediates. The Journal of Physical Chemistry C, 2020, 124 (11): 6180-6187.
    [34]
    Menetrey M, Markovits A, Minot C. Reactivity of a reduced metal oxide surface:Hydrogen, water and carbon monoxide adsorption on oxygen defective rutile TiO2(110). Surface Science, 2003, 524 (1): 49-62.
    [35]
    Huang Z Q, Liu L P, Qi S, et al. Understanding all-solid frustrated Lewis pair sites on CeO2 from theoretical perspectives. ACS Catalysis, 2018, 8 (1): 546-554.
    [36]
    Li Z, Werner K, Qian K, et al. Oxidation of reduced ceria by incorporation of hydrogen. Angewandte Chemie International Edition, 2019, 58 (41): 14686-14693.
    [37]
    Wu Z, Cheng Y, Tao F, et al. Direct neutron spectroscopy observation of cerium hydride species on a cerium oxide catalyst. Journal of the American Chemical Society, 2017, 139 (28): 9721-9727.
    [38]
    Cao T, You R, Li Z, et al. Morphology-dependent CeO2 catalysis in acetylene semihydrogenation reaction. Applied Surface Science, 2020, 501: 144120.
    [39]
    Vilé G, Colussi S, Krumeich F, et al. Opposite face sensitivity of CeO2 in hydrogenation and oxidation catalysis. Angewandte Chemie International Edition, 2014, 53 (45): 12069-12072.
    [40]
    Matz O, Calatayud M. Breaking H2 with CeO2: Effect of surface termination. ACS Omega, 2018, 3 (11): 16063-16073.
    [41]
    Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Physical Review B, 1993, 47 (1): 558-561.
    [42]
    Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 1996, 54 (16): 11169-11186.
    [43]
    Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple [Phys. Rev. Lett. 77, 3865 (1996)]. Physical Review Letters, 1997, 78 (7): 1396.
    [44]
    Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B, 1999, 59: 1758.
    [45]
    Kümmerle E A, Heger G. The structures of C-Ce2O3+δ, Ce7O12, and Ce11O20. Journal of Solid State Chemistry, 1999, 147 (2): 485-500.
    [46]
    Castleton C W, Kullgren J, Hermansson K. Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria.The Journal of Chemical Physics, 2007, 127 (24): 244704.
    [47]
    Tasker P W. The stability of ionic crystal surfaces. Journal of Physics C: Solid State Physics, 1979, 12 (22): 4977-4984.
    [48]
    Zhou C Y, Wang D, Gong X Q. A DFT+U revisit of reconstructed CeO2(100) surfaces: Structures, thermostabilities and reactivities. Physical Chemistry Chemical Physics, 2019, 21 (36): 19987-19994.
    [49]
    Kim Y, Lee H, Kwak J H. Mechanism of CO oxidation on Pd/CeO2(100): The unique surface-structure of CeO2(100) and the role of peroxide. ChemCatChem, 2020, 12 (20): 5164-5172.
    [50]
    Chen H T, Choi Y M, Liu M, et al. A theoretical study of surface reduction mechanisms of CeO2(111) and (110) by H2. ChemPhysChem, 2007, 8 (6): 849-855.
    [51]
    Li Z, Werner K, Chen L, et al. Interaction of hydrogen with ceria: Hydroxylation, reduction, and hydride formation on the surface and in the bulk. Chemistry, 2021, 27 (16): 5268-5276.
    [52]
    Özkan E, Cop P, Benfer F, et al. Rational synthesis concept for cerium oxide nanoparticles: On the impact of particle size on the oxygen storage capacity. The Journal of Physical Chemistry C, 2020, 124 (16): 8736-8748.
    [53]
    Dutta P, Pal S, Seehra M S, et al. Concentration of Ce3+ and oxygen vacancies in cerium oxide nanoparticles. Chemistry of Materials, 2006, 18 (21): 5144-5146.
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    [1]
    Riley C, Zhou S, Kunwar D, et al. Design of effective catalysts for selective alkyne hydrogenation by doping of ceria with a single-atom promotor. Journal of the American Chemical Society, 2018, 140 (40): 12964-12973.
    [2]
    Teschner D, Borsodi J, Wootsch A, et al. The roles of subsurface carbon and hydrogen in palladium-catalyzed alkyne hydrogenation. Science, 2008, 320 (5872): 86-89.
    [3]
    Studt F, Abild-Pedersen F, Bligaard T, et al. Identification of non-precious metal alloy catalysts for selective hydrogenation of acetylene. Science, 2008, 320 (5881): 1320.
    [4]
    Khan N A, Shaikhutdinov S, Freund H J. Acetylene and ethylene hydrogenation on alumina supported Pd-Ag model catalysts. Catalysis Letters, 2006, 108 (3): 159-164.
    [5]
    Hannagan R T, Giannakakis G, Flytzani-Stephanopoulos M, et al. Single-atom alloy catalysis. Chemical Reviews, 2020, 120 (21): 12044-12088.
    [6]
    Huang F, Deng Y, Chen Y, et al. Atomically dispersed Pd on nanodiamond/graphene hybrid for selective hydrogenation of acetylene. Journal of the American Chemical Society, 2018, 140 (41): 13142-13146.
    [7]
    Zhuo H Y, Yu X, Yu Q, et al. Selective hydrogenation of acetylene on graphene-supported non-noble metal single-atom catalysts. Science China Materials, 2020, 63 (9): 1741-1749.
    [8]
    Vanni M, Serrano-Ruiz M, Telesio F, et al. Black phosphorus/palladium nanohybrid: Unraveling the nature of P-Pd interaction and application in selective hydrogenation. Chemistry of Materials, 2019, 31 (14): 5075-5080.
    [9]
    Farnesi Camellone M, Negreiros Ribeiro F, Szabová L, et al. Catalytic proton dynamics at the water/solid interface of ceria-supported Pt clusters. Journal of the American Chemical Society, 2016, 138 (36): 11560-11567.
    [10]
    Ye X, Wang H, Lin Y, et al. Insight of the stability and activity of platinum single atoms on ceria. Nano Research, 2019, 12 (6): 1401-1409.
    [11]
    Parastaev A, Muravev V, Osta E, et al. Boosting CO2 hydrogenation via size-dependent metal-support interactions in cobalt/ceria-based catalysts. Nature Catalysis, 2020, 3: 526-533.
    [12]
    Kašpar J, Fornasiero P, Graziani M. Use of CeO2-based oxides in the three-way catalysis. Catalysis Today, 1999, 50 (2): 285-298.
    [13]
    Eguchi K, Setoguchi T, Inoue T, et al. Electrical properties of ceria-based oxides and their application to solid oxide fuel cells. Solid State Ionics, 1992, 52 (1): 165-172.
    [14]
    Liu Z, Ding D, Liu M, et al. High-performance, ceria-based solid oxide fuel cells fabricated at low temperatures. Journal of Power Sources, 2013, 241: 454-459.
    [15]
    Rajabbeigi N, Elyassi B, Khodadadi A, et al. A novel miniaturized oxygen sensor with solid-state ceria-zirconia reference. Sensors and Actuators B: Chemical, 2004, 100 (1): 139-142.
    [16]
    Izu N, Shin W, Matsubara I, et al. Development of resistive oxygen sensors based on cerium oxide thick film. Journal of Electroceramics, 2004, 13 (1): 703-706.
    [17]
    Montini T, Melchionna M, Monai M, et al. Fundamentals and catalytic applications of CeO2-based materials. Chemical Reviews, 2016, 116 (10): 5987-6041.
    [18]
    Paier J, Penschke C, Sauer J. Oxygen defects and surface chemistry of ceria: Quantum chemical studies compared to experiment. Chemical Reviews, 2013, 113 (6): 3949-3985.
    [19]
    Vilé G, Bridier B, Wichert J, et al. Ceria in hydrogenation catalysis: High selectivity in the conversion of alkynes to olefins. Angewandte Chemie International Edition, 2012, 51 (34): 8620-8623.
    [20]
    Carrasco J, Vilé G, Fernández-Torre D, et al. Molecular-level understanding of CeO2 as a catalyst for partial alkyne hydrogenation. The Journal of Physical Chemistry C, 2014, 118 (10): 5352-5360.
    [21]
    Vilé G, Colussi S, Krumeich F, et al. Opposite face sensitivity of CeO2 in hydrogenation and oxidation catalysis. Angewandte Chemie International Edition, 2014, 53 (45): 12069-12072.
    [22]
    Capdevila-Cortada M, García-Melchor M, López N. Unraveling the structure sensitivity in methanol conversion on CeO2: A DFT+U study. Journal of Catalysis, 2015, 327: 58-64.
    [23]
    Mullins D R. The surface chemistry of cerium oxide. Surface Science Reports, 2015, 70 (1): 42-85.
    [24]
    García-Mota M, Gómez-Díaz J, Novell-Leruth G, et al. A density functional theory study of the ‘mythic’ Lindlar hydrogenation catalyst. Theoretical Chemistry Accounts, 2011, 128 (4): 663-673.
    [25]
    Vilé G, Dähler P, Vecchietti J, et al. Promoted ceria catalysts for alkyne semi-hydrogenation. Journal of Catalysis, 2015, 324: 69-78.
    [26]
    Ganduglia-Pirovano M V, Popa C, Sauer J, et al. Role of ceria in oxidative dehydrogenation on supported vanadia catalysts. Journal of the American Chemical Society, 2010, 132 (7): 2345-2349.
    [27]
    da Silva Alvim R, Borges I, Leitão A A. Proton migration on perfect, vacant, and doped MgO(001) surfaces: Role of dissociation residual groups. The Journal of Physical Chemistry C, 2018, 122 (38): 21841-21853.
    [28]
    Chen H Y T, Giordano L, Pacchioni G. From heterolytic to homolytic H2 dissociation on nanostructured MgO(001) films as a function of the metal support. The Journal of Physical Chemistry C, 2013, 117 (20): 10623-10629.
    [29]
    Martin D, Duprez D. Mobility of surface species on oxides. 1. Isotopic exchange of 18O2 with 16O of SiO2, Al2O3, ZrO2, MgO, CeO2, and CeO2-Al2O3. Activation by noble metals. Correlation with oxide basicity. The Journal of Physical Chemistry, 1996, 100 (22): 9429-9438.
    [30]
    García-Melchor M, López N. Homolytic products from heterolytic paths in H2 dissociation on metal oxides: The example of CeO2. The Journal of Physical Chemistry C, 2014, 118 (20): 10921-10926.
    [31]
    Syzgantseva O, Calatayud M, Minot C. Hydrogen adsorption on monoclinic (111) and (101) ZrO2 surfaces: A periodic ab initio study. The Journal of Physical Chemistry C, 2010, 114 (27): 11918-11923.
    [32]
    Wu Z, Zhang W, Xiong F, et al. Active hydrogen species on TiO2 for photocatalytic H2 production. Physical Chemistry Chemical Physics, 2014, 16 (15): 7051-7057.
    [33]
    Schweke D, Shelly L, Ben David R, et al. A comprehensive study of the ceria-H2 system: Effect of the reaction conditions on the reduction extent and intermediates. The Journal of Physical Chemistry C, 2020, 124 (11): 6180-6187.
    [34]
    Menetrey M, Markovits A, Minot C. Reactivity of a reduced metal oxide surface:Hydrogen, water and carbon monoxide adsorption on oxygen defective rutile TiO2(110). Surface Science, 2003, 524 (1): 49-62.
    [35]
    Huang Z Q, Liu L P, Qi S, et al. Understanding all-solid frustrated Lewis pair sites on CeO2 from theoretical perspectives. ACS Catalysis, 2018, 8 (1): 546-554.
    [36]
    Li Z, Werner K, Qian K, et al. Oxidation of reduced ceria by incorporation of hydrogen. Angewandte Chemie International Edition, 2019, 58 (41): 14686-14693.
    [37]
    Wu Z, Cheng Y, Tao F, et al. Direct neutron spectroscopy observation of cerium hydride species on a cerium oxide catalyst. Journal of the American Chemical Society, 2017, 139 (28): 9721-9727.
    [38]
    Cao T, You R, Li Z, et al. Morphology-dependent CeO2 catalysis in acetylene semihydrogenation reaction. Applied Surface Science, 2020, 501: 144120.
    [39]
    Vilé G, Colussi S, Krumeich F, et al. Opposite face sensitivity of CeO2 in hydrogenation and oxidation catalysis. Angewandte Chemie International Edition, 2014, 53 (45): 12069-12072.
    [40]
    Matz O, Calatayud M. Breaking H2 with CeO2: Effect of surface termination. ACS Omega, 2018, 3 (11): 16063-16073.
    [41]
    Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Physical Review B, 1993, 47 (1): 558-561.
    [42]
    Kresse G, Furthmüller J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 1996, 54 (16): 11169-11186.
    [43]
    Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple [Phys. Rev. Lett. 77, 3865 (1996)]. Physical Review Letters, 1997, 78 (7): 1396.
    [44]
    Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B, 1999, 59: 1758.
    [45]
    Kümmerle E A, Heger G. The structures of C-Ce2O3+δ, Ce7O12, and Ce11O20. Journal of Solid State Chemistry, 1999, 147 (2): 485-500.
    [46]
    Castleton C W, Kullgren J, Hermansson K. Tuning LDA+U for electron localization and structure at oxygen vacancies in ceria.The Journal of Chemical Physics, 2007, 127 (24): 244704.
    [47]
    Tasker P W. The stability of ionic crystal surfaces. Journal of Physics C: Solid State Physics, 1979, 12 (22): 4977-4984.
    [48]
    Zhou C Y, Wang D, Gong X Q. A DFT+U revisit of reconstructed CeO2(100) surfaces: Structures, thermostabilities and reactivities. Physical Chemistry Chemical Physics, 2019, 21 (36): 19987-19994.
    [49]
    Kim Y, Lee H, Kwak J H. Mechanism of CO oxidation on Pd/CeO2(100): The unique surface-structure of CeO2(100) and the role of peroxide. ChemCatChem, 2020, 12 (20): 5164-5172.
    [50]
    Chen H T, Choi Y M, Liu M, et al. A theoretical study of surface reduction mechanisms of CeO2(111) and (110) by H2. ChemPhysChem, 2007, 8 (6): 849-855.
    [51]
    Li Z, Werner K, Chen L, et al. Interaction of hydrogen with ceria: Hydroxylation, reduction, and hydride formation on the surface and in the bulk. Chemistry, 2021, 27 (16): 5268-5276.
    [52]
    Özkan E, Cop P, Benfer F, et al. Rational synthesis concept for cerium oxide nanoparticles: On the impact of particle size on the oxygen storage capacity. The Journal of Physical Chemistry C, 2020, 124 (16): 8736-8748.
    [53]
    Dutta P, Pal S, Seehra M S, et al. Concentration of Ce3+ and oxygen vacancies in cerium oxide nanoparticles. Chemistry of Materials, 2006, 18 (21): 5144-5146.
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