Facet-dependent strong metal-support interactions control the C–O bond activation

Shi, Song; Lee, Seungyeon; Dun, Chaochao; Zheng, Weiqing; Urban, Jeffrey J.; Caratzoulas, Stavros; Vlachos, Dionisios G.

doi:10.1016/j.checat.2023.100788

Facet-dependent strong metal-support interactions control the C–O bond activation

Journal Article · Fri Oct 20 00:00:00 EDT 2023 · Chem Catalysis

DOI:https://doi.org/10.1016/j.checat.2023.100788· OSTI ID:2204826

Shi, Song ^[1]; Lee, Seungyeon ^[2]; Dun, Chaochao ^[3]; Zheng, Weiqing ^[2]; Urban, Jeffrey J. ^[3]; Caratzoulas, Stavros ^[2]; ^[2]

University of Delaware, Newark, DE (United States); Chinese Academy of Sciences (CAS), Dalian (China)
University of Delaware, Newark, DE (United States)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). Molecular Foundry

Reducible metal oxides are selective and effective for C–O bond scission of hydrodeoxygenation reactions via the reverse Mars-van Krevelen mechanism. Creating efficient redox centers while minimizing metal surfaces leads to highly selective catalysts. Single noble metal atoms activate the surface M–O bond, but the catalyst activity is limited due to low loading. Here, we report that the strong metal-support interaction between Ir and CeO₂ is facet sensitive, and certain facets regulate the C–O bond cleavage. At 300°C reduction, Ir is mostly encapsulated on an octahedron by (111) facets but remains exposed by (110) facets. The former is selective, whereas the latter is not. In conclusion, density functional theory indicates that Ir encapsulation is favored on (111) under reaction conditions, and oxygen vacancies more readily form on encapsulated Ir than on pristine ceria.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: National Natural Science Foundation of China (NSFC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: AC02-05CH11231; SC0001004

OSTI ID:: 2204826

Journal Information:: Chem Catalysis, Journal Name: Chem Catalysis Journal Issue: 11 Vol. 3; ISSN 2667-1093

Publisher:: Cell PressCopyright Statement

Country of Publication:: United States

Language:: English

References (72)

Transition Metal Oxide Work Functions: The Influence of Cation Oxidation State and Oxygen Vacancies Greiner, Mark T.; Chai, Lily; Helander, Michael G. Advanced Functional Materials, Vol. 22, Issue 21 https://doi.org/10.1002/adfm.201200615	journal	June 2012
Ceria Nanocrystals Exposing Wide (100) Facets: Structure and Polarity Compensation Pan, Yi; Nilius, Niklas; Stiehler, Christian Advanced Materials Interfaces, Vol. 1, Issue 9 https://doi.org/10.1002/admi.201400404	journal	November 2014
More active Ir subnanometer clusters than single‐atoms for catalytic oxidation of CO at low temperature Lin, Jian; Chen, Yang; Zhou, Yanliang AIChE Journal, Vol. 63, Issue 9 https://doi.org/10.1002/aic.15756	journal	April 2017
Tuning the Selectivity of Catalytic Carbon Dioxide Hydrogenation over Iridium/Cerium Oxide Catalysts with a Strong Metal-Support Interaction Li, Siwei; Xu, Yao; Chen, Yifu Angewandte Chemie International Edition, Vol. 56, Issue 36 https://doi.org/10.1002/anie.201705002	journal	August 2017
Strong Metal–Support Interactions between Pt Single Atoms and TiO ₂ Han, Bing; Guo, Yalin; Huang, Yike Angewandte Chemie International Edition, Vol. 59, Issue 29 https://doi.org/10.1002/anie.202003208	journal	May 2020
Structure Sensitivity of Au‐TiO ₂ Strong Metal–Support Interactions Zhang, Yunshang; Liu, Jin‐Xun; Qian, Kun Angewandte Chemie International Edition, Vol. 60, Issue 21 https://doi.org/10.1002/anie.202101928	journal	April 2021
Facet‐Dependent Oxidative Strong Metal‐Support Interactions of Palladium–TiO ₂ Determined by In Situ Transmission Electron Microscopy Tang, Min; Li, Songda; Chen, Shiyuan Angewandte Chemie International Edition, Vol. 60, Issue 41 https://doi.org/10.1002/anie.202106805	journal	September 2021
Alcohol‐Induced Strong Metal‐Support Interactions in a Supported Copper/ZnO Catalyst Jin, Shiqing; Zhang, Zekai; Li, Didi Angewandte Chemie International Edition, Vol. 62, Issue 21 https://doi.org/10.1002/anie.202301563	journal	April 2023
Effect of the damping function in dispersion corrected density functional theory Grimme, Stefan; Ehrlich, Stephan; Goerigk, Lars Journal of Computational Chemistry, Vol. 32, Issue 7 https://doi.org/10.1002/jcc.21759	journal	March 2011
The Structures of C–Ce2O3+δ, Ce7O12, and Ce11O20 Kümmerle, E. A.; Heger, G. Journal of Solid State Chemistry, Vol. 147, Issue 2 https://doi.org/10.1006/jssc.1999.8403	journal	November 1999
The Synergy of the Support Acid Function and the Metal Function in the Catalytic Hydrodeoxygenation of m-Cresol Foster, Andrew J.; Do, Phuong T. M.; Lobo, Raul F. Topics in Catalysis, Vol. 55, Issue 3-4 https://doi.org/10.1007/s11244-012-9781-7	journal	March 2012
Electron microscopy study of the interactions of rhodium with titania Singh, A. Journal of Catalysis, Vol. 94, Issue 2 https://doi.org/10.1016/0021-9517(85)90207-6	journal	August 1985
HREM study of the behaviour of a Rh/CeO2 catalyst under high temperature reducing and oxidizing conditions Bernal, S.; Botana, F. J.; Calvino, J. J. Catalysis Today, Vol. 23, Issue 3 https://doi.org/10.1016/0920-5861(94)00165-X	journal	March 1995
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
Pt/CeO2 catalysts in crotonaldehyde hydrogenation: Selectivity, metal particle size and SMSI states Abid, Mohamed; Paul-Boncour, Valerie; Touroude, Raymonde Applied Catalysis A: General, Vol. 297, Issue 1 https://doi.org/10.1016/j.apcata.2005.08.048	journal	January 2006
Metal-acid interfaces enveloped in zeolite crystals for cascade biomass hydrodeoxygenation Jin, Zhu; Yi, Xianfeng; Wang, Liang Applied Catalysis B: Environmental, Vol. 254 https://doi.org/10.1016/j.apcatb.2019.05.022	journal	October 2019
Engineering stable Pt nanoclusters on defective two-dimensional TiO2 nanosheets by introducing SMSI for efficient ambient formaldehyde oxidation Sun, Shaodi; Wu, Xiaomin; Huang, Zhiwei Chemical Engineering Journal, Vol. 435 https://doi.org/10.1016/j.cej.2022.135035	journal	May 2022
A fast and robust algorithm for Bader decomposition of charge density Henkelman, Graeme; Arnaldsson, Andri; Jónsson, Hannes Computational Materials Science, Vol. 36, Issue 3 https://doi.org/10.1016/j.commatsci.2005.04.010	journal	June 2006
Hybrid density functional theory description of oxygen vacancies in the CeO2 (110) and (100) surfaces Nolan, Michael Chemical Physics Letters, Vol. 499, Issue 1-3 https://doi.org/10.1016/j.cplett.2010.09.016	journal	October 2010
Effect of strong metal–support interaction on the catalytic performance of Pd/TiO2 in the liquid-phase semihydrogenation of phenylacetylene Weerachawanasak, Patcharaporn; Mekasuwandumrong, Okorn; Arai, Masahiko Journal of Catalysis, Vol. 262, Issue 2 https://doi.org/10.1016/j.jcat.2008.12.011	journal	March 2009
The effects of SMSI on m-Cresol hydrodeoxygenation over Pt/Nb2O5 and Pt/TiO2 Huang, Renjing; Kwon, Ohhun; Lin, Chao Journal of Catalysis, Vol. 398 https://doi.org/10.1016/j.jcat.2021.04.012	journal	June 2021
Interaction of nanostructured metal overlayers with oxide surfaces Fu, Qiang; Wagner, Thomas Surface Science Reports, Vol. 62, Issue 11 https://doi.org/10.1016/j.surfrep.2007.07.001	journal	November 2007
Oxide–Zeolite-Based Composite Catalyst Concept That Enables Syngas Chemistry beyond Fischer–Tropsch Synthesis Pan, Xiulian; Jiao, Feng; Miao, Dengyun Chemical Reviews, Vol. 121, Issue 11 https://doi.org/10.1021/acs.chemrev.0c01012	journal	May 2021
Differentiating Surface Ce Species among CeO ₂ Facets by Solid-State NMR for Catalytic Correlation Tan, Zicong; Li, Guangchao; Chou, Hung-Lung ACS Catalysis, Vol. 10, Issue 7 https://doi.org/10.1021/acscatal.0c00014	journal	March 2020
Insights into the Influence of CeO ₂ Crystal Facet on CO ₂ Hydrogenation to Methanol over Pd/CeO ₂ Catalysts Jiang, Feng; Wang, Shanshan; Liu, Bing ACS Catalysis, Vol. 10, Issue 19 https://doi.org/10.1021/acscatal.0c03324	journal	September 2020
Metal-Free Ceria Catalysis for Selective Hydrogenation of Crotonaldehyde Zhang, Zhenhua; Wang, Zhi-Qiang; Li, Zhaorui ACS Catalysis, Vol. 10, Issue 24 https://doi.org/10.1021/acscatal.0c04523	journal	November 2020
In Situ Strong Metal–Support Interaction (SMSI) Affects Catalytic Alcohol Conversion Polo-Garzon, Felipe; Blum, Thomas F.; Bao, Zhenghong ACS Catalysis, Vol. 11, Issue 4 https://doi.org/10.1021/acscatal.0c05324	journal	January 2021
Surface Noble Metal Concentration on Ceria as a Key Descriptor for Efficient Catalytic CO Oxidation Maurer, Florian; Beck, Arik; Jelic, Jelena ACS Catalysis, Vol. 12, Issue 4 https://doi.org/10.1021/acscatal.1c04565	journal	February 2022
Mechanisms for High Selectivity in the Hydrodeoxygenation of 5-Hydroxymethylfurfural over PtCo Nanocrystals Luo, Jing; Yun, Hongseok; Mironenko, Alexander V. ACS Catalysis, Vol. 6, Issue 7 https://doi.org/10.1021/acscatal.6b00750	journal	May 2016
Ceria Catalysts at Nanoscale: How Do Crystal Shapes Shape Catalysis? Trovarelli, Alessandro; Llorca, Jordi ACS Catalysis, Vol. 7, Issue 7 https://doi.org/10.1021/acscatal.7b01246	journal	June 2017
Mechanistic Study of the Direct Hydrodeoxygenation of m -Cresol over WO _x -Decorated Pt/C Catalysts Wang, Cong; Mironenko, Alexander V.; Raizada, Abhishek ACS Catalysis, Vol. 8, Issue 9 https://doi.org/10.1021/acscatal.8b01746	journal	July 2018
Chemoselective Hydrodeoxygenation of Carboxylic Acids to Hydrocarbons over Nitrogen-Doped Carbon–Alumina Hybrid Supported Iron Catalysts Li, Jiang; Zhang, Junjie; Wang, Shuai ACS Catalysis, Vol. 9, Issue 2 https://doi.org/10.1021/acscatal.8b04967	journal	January 2019
Oxygen Vacancy Promoted O ₂ Activation over Perovskite Oxide for Low-Temperature CO Oxidation Yang, Ji; Hu, Siyu; Fang, Yarong ACS Catalysis, Vol. 9, Issue 11 https://doi.org/10.1021/acscatal.9b02408	journal	September 2019
A quantum theory of molecular structure and its applications Bader, Richard F. W. Chemical Reviews, Vol. 91, Issue 5 https://doi.org/10.1021/cr00005a013	journal	July 1991
Band Bending in Semiconductors: Chemical and Physical Consequences at Surfaces and Interfaces Zhang, Zhen; Yates, John T. Chemical Reviews, Vol. 112, Issue 10 https://doi.org/10.1021/cr3000626	journal	June 2012
Effect of Surface Manganese Valence of Manganese Oxides on the Activity of the Oxygen Reduction Reaction in Alkaline Media Tang, Qiwen; Jiang, Luhua; Liu, Jing ACS Catalysis, Vol. 4, Issue 2 https://doi.org/10.1021/cs400938s	journal	December 2013
Strong metal-support interactions. Group 8 noble metals supported on titanium dioxide Tauster, S. J.; Fung, S. C.; Garten, R. L. Journal of the American Chemical Society, Vol. 100, Issue 1 https://doi.org/10.1021/ja00469a029	journal	January 1978
Reaction-Induced Strong Metal–Support Interactions between Metals and Inert Boron Nitride Nanosheets Dong, Jinhu; Fu, Qiang; Li, Haobo Journal of the American Chemical Society, Vol. 142, Issue 40 https://doi.org/10.1021/jacs.0c08139	journal	September 2020
Insights into the Mechanism of Methanol Steam Reforming Tandem Reaction over CeO₂ Supported Single-Site Catalysts Chen, Luning; Qi, Zhiyuan; Peng, Xinxing Journal of the American Chemical Society, Vol. 143, Issue 31 https://doi.org/10.1021/jacs.1c03895	journal	July 2021
Conjugation-Driven “Reverse Mars–van Krevelen”-Type Radical Mechanism for Low-Temperature C–O Bond Activation Mironenko, Alexander V.; Vlachos, Dionisios G. Journal of the American Chemical Society, Vol. 138, Issue 26 https://doi.org/10.1021/jacs.6b02871	journal	June 2016
Carbide-Supported Au Catalysts for Water–Gas Shift Reactions: A New Territory for the Strong Metal–Support Interaction Effect Dong, Jinhu; Fu, Qiang; Jiang, Zheng Journal of the American Chemical Society, Vol. 140, Issue 42 https://doi.org/10.1021/jacs.8b08246	journal	September 2018
Shape-Selective Synthesis and Oxygen Storage Behavior of Ceria Nanopolyhedra, Nanorods, and Nanocubes Mai, Hao-Xin; Sun, Ling-Dong; Zhang, Ya-Wen The Journal of Physical Chemistry B, Vol. 109, Issue 51 https://doi.org/10.1021/jp055584b	journal	December 2005
DFT Study of the Conversion of Furfuryl Alcohol to 2-Methylfuran on RuO ₂ (110) Jenness, Glen R.; Vlachos, Dionisios G. The Journal of Physical Chemistry C, Vol. 119, Issue 11 https://doi.org/10.1021/jp5109015	journal	March 2015
Characterization of Structural and Surface Properties of Nanocrystalline TiO ₂ −CeO ₂ Mixed Oxides by XRD, XPS, TPR, and TPD Watanabe, Shingo; Ma, Xiaoliang; Song, Chunshan The Journal of Physical Chemistry C, Vol. 113, Issue 32 https://doi.org/10.1021/jp8110309	journal	July 2009
Direct observation of the surfaces of small metal crystallites: rhodium supported on titania Logan, A. David; Braunschweig, Ehrich J.; Datye, Abhaya K. Langmuir, Vol. 4, Issue 4 https://doi.org/10.1021/la00082a009	journal	July 1988
The hydrodeoxygenation of bioderived furans into alkanes Sutton, Andrew D.; Waldie, Fraser D.; Wu, Ruilian Nature Chemistry, Vol. 5, Issue 5, p. 428-432 https://doi.org/10.1038/nchem.1609	journal	April 2013
Adsorbate-mediated strong metal–support interactions in oxide-supported Rh catalysts Matsubu, John C.; Zhang, Shuyi; DeRita, Leo Nature Chemistry, Vol. 9, Issue 2 https://doi.org/10.1038/nchem.2607	journal	September 2016
Entropic contributions enhance polarity compensation for CeO2(100) surfaces Capdevila-Cortada, Marçal; López, Núria Nature Materials, Vol. 16, Issue 3 https://doi.org/10.1038/nmat4804	journal	November 2016
Controlling reaction pathways of selective C–O bond cleavage of glycerol Wan, Weiming; Ammal, Salai C.; Lin, Zhexi Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-07047-7	journal	November 2018
Tuning Pt-CeO2 interactions by high-temperature vapor-phase synthesis for improved reducibility of lattice oxygen Pereira-Hernández, Xavier Isidro; DeLaRiva, Andrew; Muravev, Valery Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-09308-5	journal	March 2019
Transition metal-like carbocatalyst Luo, Zhicheng; Nie, Renfeng; Nguyen, Vy T. Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-17909-8	journal	August 2020
Lattice oxygen activation enabled by high-valence metal sites for enhanced water oxidation Zhang, Ning; Feng, Xiaobin; Rao, Dewei Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-17934-7	journal	August 2020
Size-dependent strong metal-support interaction in TiO2 supported Au nanocatalysts Du, Xiaorui; Huang, Yike; Pan, Xiaoli Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-19484-4	journal	November 2020
Fundamentals of C–O bond activation on metal oxide catalysts Goulas, Konstantinos A.; Mironenko, Alexander V.; Jenness, Glen R. Nature Catalysis, Vol. 2, Issue 3 https://doi.org/10.1038/s41929-019-0234-6	journal	February 2019
Solvent-mediated charge separation drives alternative hydrogenation path of furanics in liquid water Zhao, Zheng; Bababrik, Reda; Xue, Wenhua Nature Catalysis, Vol. 2, Issue 5 https://doi.org/10.1038/s41929-019-0257-z	journal	April 2019
C–O bond activation using ultralow loading of noble metal catalysts on moderately reducible oxides Fu, Jiayi; Lym, Jonathan; Zheng, Weiqing Nature Catalysis, Vol. 3, Issue 5 https://doi.org/10.1038/s41929-020-0445-x	journal	March 2020
Strong metal–support interactions on gold nanoparticle catalysts achieved through Le Chatelier’s principle Wang, Hai; Wang, Liang; Lin, Dong Nature Catalysis, Vol. 4, Issue 5 https://doi.org/10.1038/s41929-021-00611-3	journal	May 2021
Single pot selective hydrogenation of furfural to 2-methylfuran over carbon supported iridium catalysts Date, Nandan S.; Hengne, Amol M.; Huang, K. -W. Green Chemistry, Vol. 20, Issue 9 https://doi.org/10.1039/C8GC00284C	journal	January 2018
Tuning selectivity of CO ₂ hydrogenation by modulating the strong metal–support interaction over Ir/TiO ₂ catalysts Zhang, Yaru; Zhang, Zhen; Yang, Xiaofeng Green Chemistry, Vol. 22, Issue 20 https://doi.org/10.1039/D0GC02302G	journal	January 2020
A computational investigation of the adsorption of small copper clusters on the CeO₂(110) surface Zhang, Rui; Chutia, Arunabhiram; Sokol, Alexey A. Physical Chemistry Chemical Physics, Vol. 23, Issue 35 https://doi.org/10.1039/D1CP02973H	journal	January 2021
Facet-dependent stability of near-surface oxygen vacancies and excess charge localization at CeO₂ surfaces Pérez-Bailac, Patricia; Lustemberg, Pablo G.; Ganduglia-Pirovano, M. Verónica Journal of Physics: Condensed Matter, Vol. 33, Issue 50 https://doi.org/10.1088/1361-648X/ac238b	journal	October 2021
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
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
VESTA : a three-dimensional visualization system for electronic and structural analysis Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 41, Issue 3 https://doi.org/10.1107/S0021889808012016	journal	May 2008
Classical strong metal–support interactions between gold nanoparticles and titanium dioxide Tang, Hailian; Su, Yang; Zhang, Bingsen Science Advances, Vol. 3, Issue 10 https://doi.org/10.1126/sciadv.1700231	journal	October 2017
Control of Metal Nanocrystal Size Reveals Metal-Support Interface Role for Ceria Catalysts Cargnello, M.; Doan-Nguyen, V. V. T.; Gordon, T. R. Science, Vol. 341, Issue 6147 https://doi.org/10.1126/science.1240148	journal	July 2013
Identification of active sites in CO oxidation and water-gas shift over supported Pt catalysts Ding, K.; Gulec, A.; Johnson, A. M. Science, Vol. 350, Issue 6257 https://doi.org/10.1126/science.aac6368	journal	September 2015
Thermally stable single-atom platinum-on-ceria catalysts via atom trapping Jones, J.; Xiong, H.; DeLaRiva, A. T. Science, Vol. 353, Issue 6295 https://doi.org/10.1126/science.aaf8800	journal	July 2016
Role of the ionic environment in enhancing the activity of reacting molecules in zeolite pores Pfriem, Niklas; Hintermeier, Peter H.; Eckstein, Sebastian Science, Vol. 372, Issue 6545 https://doi.org/10.1126/science.abh3418	journal	May 2021
Determination of Metal Dispersion of Pt/CeO₂ Catalyst by CO-pulse Method Komai, Shin’ichi; Yazawa, Yoshiteru; Satsuma, Atsushi Journal of the Japan Petroleum Institute, Vol. 48, Issue 3 https://doi.org/10.1627/jpi.48.173	journal	January 2005

Similar Records

In-situ and theoretical studies for the dissociation of water on an active Ni/CeO₂ catalyst: Importance of strong metal-support interactions for the cleavage of O-H bonds

Journal Article · Sun Mar 22 20:00:00 EDT 2015 · Angewandte Chemie (International Edition) · OSTI ID:1183857

Hydrolysis of Acetamide on Low-Index CeO₂ Surfaces: Ceria as a Deamidation and General De-esterification Catalyst

Journal Article · Thu Aug 04 20:00:00 EDT 2022 · ACS Catalysis · OSTI ID:2470071

C–O bond activation using ultralow loading of noble metal catalysts on moderately reducible oxides

Journal Article · Sun Mar 22 20:00:00 EDT 2020 · Nature Catalysis · OSTI ID:1615721

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Facet-dependent strong metal-support interactions control the C–O bond activation

Citation Formats

References (72)

Similar Records

Related Subjects