Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G.

doi:10.1063/1.5043538

Title: Metal doping in cerium metal-organic frameworks for visible-response water splitting photocatalysts

Journal Article · 28 January 2019 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5043538 · OSTI ID:1507012

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Univ. of Minnesota, Minneapolis, MN (United States). Minnesota Supercomputing Inst., Chemical Theory Center, Dept. of Chemistry; Nanoporous Materials Genome Center
Univ. of Minnesota, Minneapolis, MN (United States). Minnesota Supercomputing Inst., Chemical Theory Center, Dept. of Chemistry

Cerium metal-organic frameworks (MOFs) show great promise for photocatalytic water splitting as they have low-lying unoccupied 4f orbitals with energies lower than the unoccupied linker orbitals to drive the ligand-to-metal charge transfer (LMCT) of the photo- generated electron at the linker to separate the photo-excited charges. Nevertheless, the large and negative LMCT energies of Ce-MOFs are often accompanied by high photon-absorption energies, which then limits the application of Ce-MOFs as visible-light-driven water splitting photocatalysts. In this work, we propose that metal (Zr or Ti) doping can raise the very negative LMCT energies of Ce-MOFs, consequently leading to the decrease of the absorption energy and promoting the response of Ce-MOFs to visible light. By functionalizing the linker of the mixed-metal MOFs, we found two possible visible-response photocatalysts for water splitting using a single photocatalyst.

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Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States). Nanoporous Materials Genome Center

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0008688

OSTI ID:: 1507012

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 150; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (64)

Boosting Photocatalytic Hydrogen Production of a Metal-Organic Framework Decorated with Platinum Nanoparticles: The Platinum Location Matters Xiao, Juan-Ding; Shang, Qichao; Xiong, Yujie Angewandte Chemie International Edition, Vol. 55, Issue 32 https://doi.org/10.1002/anie.201603990	journal	June 2016
Water Stable Zr-Benzenedicarboxylate Metal-Organic Frameworks as Photocatalysts for Hydrogen Generation Gomes Silva, Cláudia; Luz, Ignacio; Llabrés i. Xamena, Francesc X. Chemistry - A European Journal, Vol. 16, Issue 36 https://doi.org/10.1002/chem.200903526	journal	August 2010
Three-Dimensional MOF-Type Architectures with Tetravalent Uranium Hexanuclear Motifs (U ₆ O ₈ ) Falaise, Clément; Volkringer, Christophe; Vigier, Jean-François Chemistry - A European Journal, Vol. 19, Issue 17 https://doi.org/10.1002/chem.201203914	journal	January 2013
Review of photocatalytic water-splitting methods for sustainable hydrogen production: Review: photocatalysis for sustainable hydrogen Acar, Canan; Dincer, Ibrahim; Naterer, Greg F. International Journal of Energy Research, Vol. 40, Issue 11 https://doi.org/10.1002/er.3549	journal	May 2016
Phase Transformations in Metals and Alloys Porter, D. A.; Easterling, K. E. CRC Press https://doi.org/10.1007/978-1-4899-3051-4	book	January 1992
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
Improving photocatalytic hydrogen production of metal–organic framework UiO-66 octahedrons by dye-sensitization Yuan, Yu-Peng; Yin, Li-Sha; Cao, Shao-Wen Applied Catalysis B: Environmental, Vol. 168-169 https://doi.org/10.1016/j.apcatb.2014.11.007	journal	June 2015
Metal-Organic Frameworks for Energy Applications Wang, Hailong; Zhu, Qi-Long; Zou, Ruqiang Chem, Vol. 2, Issue 1 https://doi.org/10.1016/j.chempr.2016.12.002	journal	January 2017
Fundamentals and Catalytic Applications of CeO ₂ -Based Materials Montini, Tiziano; Melchionna, Michele; Monai, Matteo Chemical Reviews, Vol. 116, Issue 10 https://doi.org/10.1021/acs.chemrev.5b00603	journal	April 2016
Understanding Intrinsic Light Absorption Properties of UiO-66 Frameworks: A Combined Theoretical and Experimental Study Hendrickx, Kevin; Vanpoucke, Danny E. P.; Leus, Karen Inorganic Chemistry, Vol. 54, Issue 22 https://doi.org/10.1021/acs.inorgchem.5b01593	journal	November 2015
Exploring Lanthanide Doping in UiO-66: A Combined Experimental and Computational Study of the Electronic Structure Hendrickx, Kevin; Joos, Jonas J.; De Vos, Arthur Inorganic Chemistry, Vol. 57, Issue 9 https://doi.org/10.1021/acs.inorgchem.8b00425	journal	April 2018
Heterometallic Metal–Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry Trousselet, Fabien; Archereau, Aurélien; Boutin, Anne The Journal of Physical Chemistry C, Vol. 120, Issue 43 https://doi.org/10.1021/acs.jpcc.6b08594	journal	October 2016
Ti as Mediator in the Photoinduced Electron Transfer of Mixed-Metal NH ₂ –UiO-66(Zr/Ti): Transient Absorption Spectroscopy Study and Application in Photovoltaic Cell Santiago Portillo, Andrea; Baldoví, Herme G.; García Fernandez, Maria Teresa The Journal of Physical Chemistry C, Vol. 121, Issue 12 https://doi.org/10.1021/acs.jpcc.6b13068	journal	March 2017
Computational Design of Functionalized Metal–Organic Framework Nodes for Catalysis Bernales, Varinia; Ortuño, Manuel A.; Truhlar, Donald G. ACS Central Science, Vol. 4, Issue 1 https://doi.org/10.1021/acscentsci.7b00500	journal	December 2017
Synthetic Strategies, Structure Patterns, and Emerging Properties in the Chemistry of Modular Porous Solids^† Yaghi, Omar M.; Li, Hailian; Davis, Charles Accounts of Chemical Research, Vol. 31, Issue 8, p. 474-484 https://doi.org/10.1021/ar970151f	journal	August 1998
Origin of Enhanced Reducibility/Oxygen Storage Capacity of Ce ₁ _- _x Ti _x O ₂ Compared to CeO ₂ or TiO ₂ Dutta, Gargi; Waghmare, Umesh V.; Baidya, Tinku Chemistry of Materials, Vol. 18, Issue 14 https://doi.org/10.1021/cm060267i	journal	July 2006
Hydrogen: An Overview Lubitz, Wolfgang; Tumas, William Chemical Reviews, Vol. 107, Issue 10 https://doi.org/10.1021/cr050200z	journal	October 2007
Solar Water Splitting Cells Walter, Michael G.; Warren, Emily L.; McKone, James R. Chemical Reviews, Vol. 110, Issue 11, p. 6446-6473 https://doi.org/10.1021/cr1002326	journal	November 2010
Carbon Dioxide Capture in Metal–Organic Frameworks Sumida, Kenji; Rogow, David L.; Mason, Jarad A. Chemical Reviews, Vol. 112, Issue 2, p. 724-781 https://doi.org/10.1021/cr2003272	journal	September 2011
Understanding TiO ₂ Photocatalysis: Mechanisms and Materials Schneider, Jenny; Matsuoka, Masaya; Takeuchi, Masato Chemical Reviews, Vol. 114, Issue 19 https://doi.org/10.1021/cr5001892	journal	May 2014
Water Stability and Adsorption in Metal–Organic Frameworks Burtch, Nicholas C.; Jasuja, Himanshu; Walton, Krista S. Chemical Reviews, Vol. 114, Issue 20, p. 10575-10612 https://doi.org/10.1021/cr5002589	journal	September 2014
Thorium Terephthalates Coordination Polymers Synthesized in Solvothermal DMF/H ₂ O System Falaise, Clément; Charles, Jean-Sébastien; Volkringer, Christophe Inorganic Chemistry, Vol. 54, Issue 5 https://doi.org/10.1021/ic502725y	journal	February 2015
Electronic Chemical Potentials of Porous Metal–Organic Frameworks Butler, Keith T.; Hendon, Christopher H.; Walsh, Aron Journal of the American Chemical Society, Vol. 136, Issue 7 https://doi.org/10.1021/ja4110073	journal	February 2014
A New Zirconium Inorganic Building Brick Forming Metal Organic Frameworks with Exceptional Stability Cavka, Jasmina Hafizovic; Jakobsen, Søren; Olsbye, Unni Journal of the American Chemical Society, Vol. 130, Issue 42, p. 13850-13851 https://doi.org/10.1021/ja8057953	journal	October 2008
Cerium Metal–Organic Framework for Photocatalysis Wu, Xin-Ping; Gagliardi, Laura; Truhlar, Donald G. Journal of the American Chemical Society, Vol. 140, Issue 25 https://doi.org/10.1021/jacs.8b03613	journal	May 2018
Metal−Organic Frameworks: Structural, Energetic, Electronic, and Mechanical Properties Kuc, A.; Enyashin, A.; Seifert, G. The Journal of Physical Chemistry B, Vol. 111, Issue 28 https://doi.org/10.1021/jp072085x	journal	July 2007
Photocatalytic Water Splitting: Recent Progress and Future Challenges Maeda, Kazuhiko; Domen, Kazunari The Journal of Physical Chemistry Letters, Vol. 1, Issue 18, p. 2655-2661 https://doi.org/10.1021/jz1007966	journal	September 2010
Photoelectrolysis of water using semiconducting TiO2 crystals Nozik, A. J. Nature, Vol. 257, Issue 5525 https://doi.org/10.1038/257383a0	journal	October 1975
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect Tatemizo, Nobuyuki; Imada, Saki; Okahara, Kizuna Scientific Reports, Vol. 10, Issue 1 https://doi.org/10.1038/s41598-020-58835-5	journal	February 2020
Electronic origins of photocatalytic activity in d0 metal organic frameworks Nasalevich, Maxim A.; Hendon, Christopher H.; Santaclara, Jara G. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep23676	journal	March 2016
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Accurate Coulomb-fitting basis sets for H to Rn Weigend, Florian Physical Chemistry Chemical Physics, Vol. 8, Issue 9 https://doi.org/10.1039/b515623h	journal	January 2006
Heterogeneous photocatalyst materials for water splitting Kudo, Akihiko; Miseki, Yugo Chem. Soc. Rev., Vol. 38, Issue 1 https://doi.org/10.1039/b800489g	journal	January 2009
Phase stability and mechanical properties of tungsten borides from first principles calculations Zhao, Erjun; Meng, Jian; Ma, Yanming Physical Chemistry Chemical Physics, Vol. 12, Issue 40 https://doi.org/10.1039/c004122j	journal	January 2010
Revisiting isoreticular MOFs of alkaline earth metals: a comprehensive study on phase stability, electronic structure, chemical bonding, and optical properties of A–IRMOF-1 (A = Be, Mg, Ca, Sr, Ba) Yang, Li-Ming; Vajeeston, Ponniah; Ravindran, Ponniah Physical Chemistry Chemical Physics, Vol. 13, Issue 21 https://doi.org/10.1039/c0cp02944k	journal	January 2011
Photocatalytic materials: recent achievements and near future trends Fresno, Fernando; Portela, Raquel; Suárez, Silvia J. Mater. Chem. A, Vol. 2, Issue 9 https://doi.org/10.1039/c3ta13793g	journal	January 2014
Introduction of a mediator for enhancing photocatalytic performance via post-synthetic metal exchange in metal–organic frameworks (MOFs) Sun, Dengrong; Liu, Wenjun; Qiu, Mei Chemical Communications, Vol. 51, Issue 11 https://doi.org/10.1039/c4cc09407g	journal	January 2015
Coordination polymers of uranium( iv ) terephthalates Falaise, Clément; Assen, Ayalew; Mihalcea, Ionut Dalton Transactions, Vol. 44, Issue 6 https://doi.org/10.1039/c4dt02343a	journal	January 2015
Computational exploration of newly synthesized zirconium metal–organic frameworks UiO-66, -67, -68 and analogues Yang, Li-Ming; Ganz, Eric; Svelle, Stian J. Mater. Chem. C, Vol. 2, Issue 34 https://doi.org/10.1039/c4tc00902a	journal	January 2014
Photocatalytic CO ₂ reduction by a mixed metal (Zr/Ti), mixed ligand metal–organic framework under visible light irradiation Lee, Yeob; Kim, Sangjun; Kang, Jeung Ku Chemical Communications, Vol. 51, Issue 26 https://doi.org/10.1039/c5cc00686d	journal	January 2015
Cerium-based metal organic frameworks with UiO-66 architecture: synthesis, properties and redox catalytic activity Lammert, Martin; Wharmby, Michael T.; Smolders, Simon Chemical Communications, Vol. 51, Issue 63 https://doi.org/10.1039/c5cc02606g	journal	January 2015
Tuning the properties of the UiO-66 metal organic framework by Ce substitution Nouar, Farid; Breeze, Matthew I.; Campo, Betiana C. Chemical Communications, Vol. 51, Issue 77 https://doi.org/10.1039/c5cc05072c	journal	January 2015
Study of the inorganic substitution in a functionalized UiO-66 metal–organic framework Yasin, Alhassan Salman; Li, Jiangtian; Wu, Nianqiang Physical Chemistry Chemical Physics, Vol. 18, Issue 18 https://doi.org/10.1039/c5cp08070c	journal	January 2016
De facto methodologies toward the synthesis and scale-up production of UiO-66-type metal–organic frameworks and membrane materials Hu, Zhigang; Zhao, Dan Dalton Transactions, Vol. 44, Issue 44 https://doi.org/10.1039/c5dt03359d	journal	January 2015
Metal organic frameworks for photo-catalytic water splitting Meyer, K.; Ranocchiari, M.; van Bokhoven, J. A. Energy & Environmental Science, Vol. 8, Issue 7 https://doi.org/10.1039/c5ee00161g	journal	January 2015
Titanium incorporated with UiO-66(Zr)-type Metal–Organic Framework (MOF) for photocatalytic application Wang, Aoning; Zhou, Yingjie; Wang, Zhoulu RSC Advances, Vol. 6, Issue 5 https://doi.org/10.1039/c5ra24135a	journal	January 2016
Applications of water stable metal–organic frameworks Wang, Chenghong; Liu, Xinlei; Keser Demir, Nilay Chemical Society Reviews, Vol. 45, Issue 18 https://doi.org/10.1039/c6cs00362a	journal	January 2016
Microwave-induced fast incorporation of titanium into UiO-66 metal–organic frameworks for enhanced photocatalytic properties Tu, Jiping; Zeng, Xiaoliang; Xu, Fujian Chemical Communications, Vol. 53, Issue 23 https://doi.org/10.1039/c7cc00076f	journal	January 2017
Tuning the stability of bimetallic Ce( iv )/Zr( iv )-based MOFs with UiO-66 and MOF-808 structures Lammert, M.; Glißmann, C.; Stock, N. Dalton Transactions, Vol. 46, Issue 8 https://doi.org/10.1039/c7dt00259a	journal	January 2017
Electrochemistry and photoelectrochemistry of iron(III) oxide Dare-Edwards, Martin P.; Goodenough, John B.; Hamnett, Andrew Journal of the Chemical Society, Faraday Transactions 1: Physical Chemistry in Condensed Phases, Vol. 79, Issue 9, 2027 https://doi.org/10.1039/f19837902027	journal	January 1983
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: Characterization and correction of the time-dependent local density approximation ionization threshold Casida, Mark E.; Jamorski, Christine; Casida, Kim C. The Journal of Chemical Physics, Vol. 108, Issue 11 https://doi.org/10.1063/1.475855	journal	March 1998
Metal-organic frameworks with high capacity and selectivity for harmful gases Britt, D.; Tranchemontagne, D.; Yaghi, O. M. Proceedings of the National Academy of Sciences, Vol. 105, Issue 33, p. 11623-11627 https://doi.org/10.1073/pnas.0804900105	journal	August 2008
Photoassisted Electrolysis of Water by Irradiation of a Titanium Dioxide Electrode Wrighton, M. S.; Ginley, D. S.; Wolczanski, P. T. Proceedings of the National Academy of Sciences, Vol. 72, Issue 4 https://doi.org/10.1073/pnas.72.4.1518	journal	April 1975
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/physrevb.49.14251	journal	May 1994
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
Thermodynamic states and phase diagrams for bulk-incoherent, bulk-coherent, and epitaxially-coherent semiconductor alloys: Application to cubic (Ga,In)N Liu, Jefferson Z.; Zunger, Alex Physical Review B, Vol. 77, Issue 20 https://doi.org/10.1103/physrevb.77.205201	journal	May 2008
Structural determination of a highly stable metal-organic framework with possible application to interim radioactive waste scavenging: Hf-UiO-66 Jakobsen, Søren; Gianolio, Diego; Wragg, David S. Physical Review B, Vol. 86, Issue 12 https://doi.org/10.1103/physrevb.86.125429	journal	September 2012
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/physrevlett.100.136406	journal	April 2008
Phase Transformations in Metals and Alloys Meyrick, G.; Powell, G. W. Annual Review of Materials Science, Vol. 3, Issue 1 https://doi.org/10.1146/annurev.ms.03.080173.001551	journal	August 1973
Photocatalytic Water Splitting—The Untamed Dream: A Review of Recent Advances Jafari, Tahereh; Moharreri, Ehsan; Amin, Alireza Molecules, Vol. 21, Issue 7 https://doi.org/10.3390/molecules21070900	journal	July 2016
Heterometallic Metal-Organic Frameworks of MOF-5 and UiO-66 Families: Insight from Computational Chemistry Trousselet, Fabien; Archereau, Aurélien; Boutin, Anne arXiv https://doi.org/10.48550/arxiv.1904.09138	text	January 2019
An ultrasensitive molybdenum-based double-heterojunction phototransistor Zenodo https://doi.org/10.5281/zenodo.4835973	text	January 2021

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