Two-dimensional materials as catalysts for energy conversion

Siahrostami, Samira; Tsai, Charlie; Karamad, Mohammadreza; Koitz, Ralph; García-Melchor, Max; Bajdich, Michal; Vojvodic, Aleksandra; Abild-Pedersen, Frank; Nørskov, Jens K.; Studt, Felix

doi:10.1007/s10562-016-1837-z

Title: Two-dimensional materials as catalysts for energy conversion

Journal Article · Wed Aug 24 04:00:00 UTC 2016 · Catalysis Letters

DOI: https://doi.org/10.1007/s10562-016-1837-z · OSTI ID:1348397

Siahrostami, Samira ^[1]; Tsai, Charlie ^[2]; Karamad, Mohammadreza ^[1]; Koitz, Ralph ^[3]; García-Melchor, Max ^[2]; Bajdich, Michal ^[4]; Vojvodic, Aleksandra ^[4]; Abild-Pedersen, Frank ^[4]; Nørskov, Jens K. ^[2]; Studt, Felix ^[5]

Stanford Univ., Stanford, CA (United States)
Stanford Univ., Stanford, CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Univ. of Zurich, Zurich (Switzerland)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Karlsruhe Inst. of Technology (KIT), Eggenstein-Leopoldshafen (Germany); Karlsruhe Inst. of Technology (KIT), Karlsruhe (Germany)

Although large efforts have been dedicated to studying two-dimensional materials for catalysis, a rationalization of the associated trends in their intrinsic activity has so far been elusive. In the present work we employ density functional theory to examine a variety of two-dimensional materials, including, carbon based materials, hexagonal boron nitride (h-BN), transition metal dichalcogenides (e.g. MoS₂, MoSe₂) and layered oxides, to give an overview of the trends in adsorption energies. By examining key reaction intermediates relevant to the oxygen reduction, and oxygen evolution reactions we find that binding energies largely follow the linear scaling relationships observed for pure metals. Here, this observation is very important as it suggests that the same simplifying assumptions made to correlate descriptors with reaction rates in transition metal catalysts are also valid for the studied two-dimensional materials. By means of these scaling relations, for each reaction we also identify several promising candidates that are predicted to exhibit a comparable activity to the state-of-the-art catalysts.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1348397

Journal Information:: Catalysis Letters, Journal Name: Catalysis Letters Journal Issue: 10 Vol. 146; ISSN 1011-372X

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

References (63)

Scaling Relationships for Adsorption Energies on Transition Metal Oxide, Sulfide, and Nitride Surfaces Fernández, Eva M.; Moses, Poul G.; Toftelund, Anja Angewandte Chemie International Edition, Vol. 47, Issue 25 https://doi.org/10.1002/anie.200705739	journal	June 2008
Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces Man, Isabela C.; Su, Hai‐Yan; Calle‐Vallejo, Federico ChemCatChem, Vol. 3, Issue 7 https://doi.org/10.1002/cctc.201000397	journal	March 2011
Molybdenum Sulfides and Selenides as Possible Electrocatalysts for CO ₂ Reduction Chan, Karen; Tsai, Charlie; Hansen, Heine A. ChemCatChem, Vol. 6, Issue 7 https://doi.org/10.1002/cctc.201402128	journal	July 2014
The Oxygen Reduction Reaction on Nitrogen-Doped Graphene Studt, Felix Catalysis Letters, Vol. 143, Issue 1 https://doi.org/10.1007/s10562-012-0918-x	journal	October 2012
Transition-metal doped edge sites in vertically aligned MoS2 catalysts for enhanced hydrogen evolution Wang, Haotian; Tsai, Charlie; Kong, Desheng Nano Research, Vol. 8, Issue 2 https://doi.org/10.1007/s12274-014-0677-7	journal	January 2015
Recent Advances in Heteroatom-Doped Metal-Free Electrocatalysts for Highly Efficient Oxygen Reduction Reaction Liu, Jing; Song, Ping; Ning, Zhigang Electrocatalysis, Vol. 6, Issue 2 https://doi.org/10.1007/s12678-014-0243-9	journal	January 2015
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
Three dimensional graphene based materials: Synthesis and applications from energy storage and conversion to electrochemical sensor and environmental remediation Wang, Hou; Yuan, Xingzhong; Zeng, Guangming Advances in Colloid and Interface Science, Vol. 221 https://doi.org/10.1016/j.cis.2015.04.005	journal	July 2015
Recent progress in nitrogen-doped carbon and its composites as electrocatalysts for fuel cell applications Wong, W. Y.; Daud, W. R. W.; Mohamad, A. B. International Journal of Hydrogen Energy, Vol. 38, Issue 22 https://doi.org/10.1016/j.ijhydene.2012.12.095	journal	July 2013
Exploring the active sites of nitrogen-doped graphene as catalysts for the oxygen reduction reaction Ouyang, Wenpeng; Zeng, Dongrong; Yu, Xiang International Journal of Hydrogen Energy, Vol. 39, Issue 28 https://doi.org/10.1016/j.ijhydene.2014.01.045	journal	September 2014
N-doped graphene as a bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions in an alkaline electrolyte Wang, Liang; Yin, Fengxiang; Yao, Changxu International Journal of Hydrogen Energy, Vol. 39, Issue 28 https://doi.org/10.1016/j.ijhydene.2014.04.071	journal	September 2014
N-doped graphene as catalysts for oxygen reduction and oxygen evolution reactions: Theoretical considerations Li, Mingtao; Zhang, Lipeng; Xu, Quan Journal of Catalysis, Vol. 314 https://doi.org/10.1016/j.jcat.2014.03.011	journal	May 2014
Boron-doped graphene as active electrocatalyst for oxygen reduction reaction at a fuel-cell cathode Fazio, Gianluca; Ferrighi, Lara; Di Valentin, Cristiana Journal of Catalysis, Vol. 318 https://doi.org/10.1016/j.jcat.2014.07.024	journal	October 2014
Electrolysis of water on oxide surfaces Rossmeisl, J.; Qu, Z. -W.; Zhu, H. Journal of Electroanalytical Chemistry, Vol. 607, Issue 1-2 https://doi.org/10.1016/j.jelechem.2006.11.008	journal	September 2007
An overview of graphene in energy production and storage applications Brownson, Dale A. C.; Kampouris, Dimitrios K.; Banks, Craig E. Journal of Power Sources, Vol. 196, Issue 11 https://doi.org/10.1016/j.jpowsour.2011.02.022	journal	June 2011
Iron-embedded boron nitride nanosheet as a promising electrocatalyst for the oxygen reduction reaction (ORR): A density functional theory (DFT) study Feng, Li-yan; Liu, Yue-jie; Zhao, Jing-xiang Journal of Power Sources, Vol. 287 https://doi.org/10.1016/j.jpowsour.2015.04.094	journal	August 2015
Recent development in 2D materials beyond graphene Gupta, Ankur; Sakthivel, Tamilselvan; Seal, Sudipta Progress in Materials Science, Vol. 73 https://doi.org/10.1016/j.pmatsci.2015.02.002	journal	August 2015
Functionalization of Graphene for Efficient Energy Conversion and Storage Dai, Liming Accounts of Chemical Research, Vol. 46, Issue 1 https://doi.org/10.1021/ar300122m	journal	September 2012
Universality in Oxygen Reduction Electrocatalysis on Metal Surfaces Viswanathan, Venkatasubramanian; Hansen, Heine Anton; Rossmeisl, Jan ACS Catalysis, Vol. 2, Issue 8 https://doi.org/10.1021/cs300227s	journal	July 2012
Density-Functional-Theory Calculation Analysis of Active Sites for Four-Electron Reduction of O ₂ on Fe/N-Doped Graphene Liang, Wei; Chen, Junxiang; Liu, Yuwen ACS Catalysis, Vol. 4, Issue 11 https://doi.org/10.1021/cs501170a	journal	October 2014
Biomimetic Hydrogen Evolution: MoS ₂ Nanoparticles as Catalyst for Hydrogen Evolution Hinnemann, Berit; Moses, Poul Georg; Bonde, Jacob Journal of the American Chemical Society, Vol. 127, Issue 15 https://doi.org/10.1021/ja0504690	journal	April 2005
Benchmarking Heterogeneous Electrocatalysts for the Oxygen Evolution Reaction McCrory, Charles C. L.; Jung, Suho; Peters, Jonas C. Journal of the American Chemical Society, Vol. 135, Issue 45 https://doi.org/10.1021/ja407115p	journal	October 2013
Boron Nitride Nanosheet on Gold as an Electrocatalyst for Oxygen Reduction Reaction: Theoretical Suggestion and Experimental Proof Uosaki, Kohei; Elumalai, Ganesan; Noguchi, Hidenori Journal of the American Chemical Society, Vol. 136, Issue 18 https://doi.org/10.1021/ja500393g	journal	April 2014
Origin of the Electrocatalytic Oxygen Reduction Activity of Graphene-Based Catalysts: A Roadmap to Achieve the Best Performance Jiao, Yan; Zheng, Yao; Jaroniec, Mietek Journal of the American Chemical Society, Vol. 136, Issue 11 https://doi.org/10.1021/ja500432h	journal	March 2014
Benchmarking Hydrogen Evolving Reaction and Oxygen Evolving Reaction Electrocatalysts for Solar Water Splitting Devices McCrory, Charles C. L.; Jung, Suho; Ferrer, Ivonne M. Journal of the American Chemical Society, Vol. 137, Issue 13 https://doi.org/10.1021/ja510442p	journal	March 2015
Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting Friebel, Daniel; Louie, Mary W.; Bajdich, Michal Journal of the American Chemical Society, Vol. 137, Issue 3 https://doi.org/10.1021/ja511559d	journal	January 2015
Cobalt–Iron (Oxy)hydroxide Oxygen Evolution Electrocatalysts: The Role of Structure and Composition on Activity, Stability, and Mechanism Burke, Michaela S.; Kast, Matthew G.; Trotochaud, Lena Journal of the American Chemical Society, Vol. 137, Issue 10 https://doi.org/10.1021/jacs.5b00281	journal	March 2015
Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode Nørskov, J. K.; Rossmeisl, J.; Logadottir, A. The Journal of Physical Chemistry B, Vol. 108, Issue 46 https://doi.org/10.1021/jp047349j	journal	November 2004
Influence of Adsorbed Water on the Oxygen Evolution Reaction on Oxides Siahrostami, S.; Vojvodic, A. The Journal of Physical Chemistry C, Vol. 119, Issue 2 https://doi.org/10.1021/jp508932x	journal	December 2014
Understanding the Reactivity of Layered Transition-Metal Sulfides: A Single Electronic Descriptor for Structure and Adsorption Tsai, Charlie; Chan, Karen; Nørskov, Jens K. The Journal of Physical Chemistry Letters, Vol. 5, Issue 21 https://doi.org/10.1021/jz5020532	journal	October 2014
Superior Thermal Conductivity of Single-Layer Graphene Balandin, Alexander A.; Ghosh, Suchismita; Bao, Wenzhong Nano Letters, Vol. 8, Issue 3, p. 902-907 https://doi.org/10.1021/nl0731872	journal	March 2008
Synthesis of MoS₂ and MoSe₂ Films with Vertically Aligned Layers Kong, Desheng; Wang, Haotian; Cha, Judy J. Nano Letters, Vol. 13, Issue 3, p. 1341-1347 https://doi.org/10.1021/nl400258t	journal	February 2013
Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene Butler, Sheneve Z.; Hollen, Shawna M.; Cao, Linyou ACS Nano, Vol. 7, Issue 4, p. 2898-2926 https://doi.org/10.1021/nn400280c	journal	March 2013
The New Skinny in Two-Dimensional Nanomaterials Koski, Kristie J.; Cui, Yi ACS Nano, Vol. 7, Issue 5 https://doi.org/10.1021/nn4022422	journal	May 2013
Nitrogen-Doped Graphene as Efficient Metal-Free Electrocatalyst for Oxygen Reduction in Fuel Cells Qu, Liangti; Liu, Yong; Baek, Jong-Beom ACS Nano, Vol. 4, Issue 3, p. 1321-1326 https://doi.org/10.1021/nn901850u	journal	February 2010
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki Nature Chemistry, Vol. 5, Issue 4, p. 263-275 https://doi.org/10.1038/nchem.1589	journal	April 2013
Alloys of platinum and early transition metals as oxygen reduction electrocatalysts Greeley, J.; Stephens, I. E. L.; Bondarenko, A. S. Nature Chemistry, Vol. 1, Issue 7, p. 552-556 https://doi.org/10.1038/nchem.367	journal	September 2009
Gold-supported cerium-doped NiOx catalysts for water oxidation Ng, Jia Wei Desmond; García-Melchor, Max; Bajdich, Michal Nature Energy, Vol. 1, Issue 5 https://doi.org/10.1038/nenergy.2016.53	journal	April 2016
The rise of graphene Geim, A. K.; Novoselov, K. S. Nature Materials, Vol. 6, Issue 3, p. 183-191 https://doi.org/10.1038/nmat1849	journal	March 2007
A metal-free bifunctional electrocatalyst for oxygen reduction and oxygen evolution reactions Zhang, Jintao; Zhao, Zhenghang; Xia, Zhenhai Nature Nanotechnology, Vol. 10, Issue 5 https://doi.org/10.1038/nnano.2015.48	journal	April 2015
Graphene photonics and optoelectronics Bonaccorso, F.; Sun, Z.; Hasan, T. Nature Photonics, Vol. 4, Issue 9 https://doi.org/10.1038/nphoton.2010.186	journal	August 2010
Graphene-based nanomaterials for energy storage Pumera, Martin Energy Environ. Sci., Vol. 4, Issue 3 https://doi.org/10.1039/C0EE00295J	journal	January 2011
Rational design of MoS ₂ catalysts: tuning the structure and activity via transition metal doping Tsai, Charlie; Chan, Karen; Nørskov, Jens K. Catalysis Science & Technology, Vol. 5, Issue 1 https://doi.org/10.1039/C4CY01162G	journal	January 2015
Graphene based new energy materials Sun, Yiqing; Wu, Qiong; Shi, Gaoquan Energy & Environmental Science, Vol. 4, Issue 4 https://doi.org/10.1039/c0ee00683a	journal	January 2011
Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis Koper, Marc T. M. Chemical Science, Vol. 4, Issue 7 https://doi.org/10.1039/c3sc50205h	journal	January 2013
A systematic study of metal-supported boron nitride materials for the oxygen reduction reaction Koitz, Ralph; Nørskov, Jens K.; Studt, Felix Physical Chemistry Chemical Physics, Vol. 17, Issue 19 https://doi.org/10.1039/c5cp01384d	journal	January 2015
New directions in science and technology: two-dimensional crystals Neto, A. H. Castro; Novoselov, K. Reports on Progress in Physics, Vol. 74, Issue 8 https://doi.org/10.1088/0034-4885/74/8/082501	journal	July 2011
The role of defects and doping in 2D graphene sheets and 1D nanoribbons Terrones, Humberto; Lv, Ruitao; Terrones, Mauricio Reports on Progress in Physics, Vol. 75, Issue 6 https://doi.org/10.1088/0034-4885/75/6/062501	journal	May 2012
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
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
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study Dudarev, S. L.; Botton, G. A.; Savrasov, S. Y. Physical Review B, Vol. 57, Issue 3, p. 1505-1509 https://doi.org/10.1103/PhysRevB.57.1505	journal	January 1998
Density functionals for surface science: Exchange-correlation model development with Bayesian error estimation Wellendorff, Jess; Lundgaard, Keld T.; Møgelhøj, Andreas Physical Review B, Vol. 85, Issue 23 https://doi.org/10.1103/PhysRevB.85.235149	journal	June 2012
One-Dimensional Metallic Edge States in MoS 2 Bollinger, M. V.; Lauritsen, J. V.; Jacobsen, K. W. Physical Review Letters, Vol. 87, Issue 19 https://doi.org/10.1103/PhysRevLett.87.196803	journal	October 2001
Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces Abild-Pedersen, F.; Greeley, J.; Studt, F. Physical Review Letters, Vol. 99, Issue 1 https://doi.org/10.1103/PhysRevLett.99.016105	journal	July 2007
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004
Identification of Active Edge Sites for Electrochemical H₂ Evolution from MoS₂ Nanocatalysts Jaramillo, T. F.; Jorgensen, K. P.; Bonde, J. Science, Vol. 317, Issue 5834, p. 100-102 https://doi.org/10.1126/science.1141483	journal	July 2007
Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene Lee, C.; Wei, X.; Kysar, J. W. Science, Vol. 321, Issue 5887, p. 385-388 https://doi.org/10.1126/science.1157996	journal	July 2008
Graphene: Status and Prospects Geim, A. K. Science, Vol. 324, Issue 5934, p. 1530-1534 https://doi.org/10.1126/science.1158877	journal	June 2009
Nitrogen-Doped Carbon Nanotube Arrays with High Electrocatalytic Activity for Oxygen Reduction Gong, K.; Du, F.; Xia, Z. Science, Vol. 323, Issue 5915, p. 760-764 https://doi.org/10.1126/science.1168049	journal	February 2009
Homogeneously dispersed multimetal oxygen-evolving catalysts Zhang, B.; Zheng, X.; Voznyy, O. Science, Vol. 352, Issue 6283 https://doi.org/10.1126/science.aaf1525	journal	March 2016
Materials for Flexible, Stretchable Electronics: Graphene and 2D Materials Kim, Sang Jin; Choi, Kyoungjun; Lee, Bora Annual Review of Materials Research, Vol. 45, Issue 1 https://doi.org/10.1146/annurev-matsci-070214-020901	journal	July 2015
Vertical 2D Heterostructures Lotsch, Bettina V. Annual Review of Materials Research, Vol. 45, Issue 1 https://doi.org/10.1146/annurev-matsci-070214-020934	journal	July 2015
Beyond Graphene: Progress in Novel Two-Dimensional Materials and van der Waals Solids Das, Saptarshi; Robinson, Joshua A.; Dubey, Madan Annual Review of Materials Research, Vol. 45, Issue 1 https://doi.org/10.1146/annurev-matsci-070214-021034	journal	July 2015

Cited By (6)

Adsorption Behavior of the Hydroxyl Radical and Its Effects on Monolayer MoS₂ Zhang, Wan; Zou, Guifu; Choi, Jin-Ho ACS Omega, Vol. 5, Issue 4 https://doi.org/10.1021/acsomega.9b03837	journal	January 2020
Single Metal Atoms Anchored in Two-Dimensional Materials: Bifunctional Catalysts for Fuel Cell Applications Back, Seoin; Kulkarni, Ambarish R.; Siahrostami, Samira ChemCatChem, Vol. 10, Issue 14 https://doi.org/10.1002/cctc.201800447	journal	May 2018
Exploring the Effect of Gold Support on the Oxygen Reduction Reaction Activity of Metal Porphycenes Anand, Megha; Siahrostami, Samira; Nørskov, Jens K. ChemCatChem, Vol. 10, Issue 23 https://doi.org/10.1002/cctc.201801408	journal	November 2018
Theoretical study on the origin of activity for the oxygen reduction reaction of metal-doped two-dimensional boron nitride materials Deng, Chaofang; He, Rongxing; Wen, Dimao Physical Chemistry Chemical Physics, Vol. 20, Issue 15 https://doi.org/10.1039/c8cp00838h	journal	January 2018
Noble metal supported hexagonal boron nitride for the oxygen reduction reaction: a DFT study Back, Seoin; Siahrostami, Samira Nanoscale Advances, Vol. 1, Issue 1 https://doi.org/10.1039/c8na00059j	journal	January 2019
Strong metal–support interactions impart activity in the oxygen reduction reaction: Au monolayer on Mo ₂ C (MXene) Cheng, Cheng; Zhang, Xilin; Fu, Zhaoming Journal of Physics: Condensed Matter, Vol. 30, Issue 47 https://doi.org/10.1088/1361-648x/aae7ab	journal	November 2018

Similar Records

Distance-dependent energy transfer between CdSe/CdS quantum dots and a two-dimensional semiconductor

Journal Article · Mon Jan 11 04:00:00 UTC 2016 · Applied Physics Letters · OSTI ID:22489270

Goodfellow, Kenneth M.; Chakraborty, Chitraleema; Sowers, Kelly; +4 more

Theoretical Investigations into Defected Graphene for Electrochemical Reduction of CO₂

Journal Article · Tue Oct 10 04:00:00 UTC 2017 · ACS Sustainable Chemistry & Engineering · OSTI ID:1457110

Siahrostami, Samira; Jiang, Kun; Karamad, Mohammadreza; +3 more

Density functional theory studies of transition metal carbides and nitrides as electrocatalysts

Journal Article · Tue Sep 28 04:00:00 UTC 2021 · Chemical Society Reviews · OSTI ID:1978771

Tian, Dong; Denny, Steven R.; Li, Kongzhai; +3 more

Related Subjects

36 MATERIALS SCIENCE

Title: Two-dimensional materials as catalysts for energy conversion

Citation Formats

References (63)

Cited By (6)

Similar Records

Related Subjects