Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes

Siahrostami, Samira; Li, Guo-Ling; Nørskov, Jens K.; Studt, Felix

doi:10.1007/s10562-017-2200-8

Title: Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes

Journal Article · Sat Sep 30 00:00:00 EDT 2017 · Catalysis Letters

DOI:https://doi.org/10.1007/s10562-017-2200-8· OSTI ID:1426443

Siahrostami, Samira ^[1]; Li, Guo-Ling ^[2]; Nørskov, Jens K. ^[3]; Studt, Felix ^[4]

Stanford Univ., CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Henan Univ. of Science and Technology, Luoyang (China)
Stanford Univ., CA (United States); SLAC National Accelerator Lab., Menlo Park, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Karlsruhe Inst. of Technology (KIT) (Germany)

Herein we study the effect of strain on the catalytic activity of different Pt-doped single wall metallic carbon nanotubes (SWCNT) towards the oxygen reduction reaction (ORR). We consider the possibility of the Pt-doped at single vacancy inside the SWCNT to investigate the effect of confinement on the reaction mechanism. Density functional theory calculations indicate that for the SWCNTs with tube diameters below 7 Å, the strain energy varies significantly influencing the adsorption energies of the key intermediates of the ORR reaction. For the SWCNTs with tube diameters above 7 Å, on the other hand, both the calculated strain and the adsorption energies are almost constant. We furthermore find that the adsorption energies are strongly affected by confinement effects as shown for Pt-doped systems that are located inside the SWCNT. We show that the Pt-doped at single vacancy of the SWCNT strongly binds the oxygenated species under ORR potentials and therefore the active species is covered by oxo- or hydroxo group. Because the presence of Pt atoms doped at the single and double vacancies of the SWCNT is equivalently probable we also studied the Pt-doped at double vacancy. We find that the most active motif is the Pt-doped at double vacancy of SWCNT with 0.24V overpotenital.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515

OSTI ID:: 1426443

Journal Information:: Catalysis Letters, Vol. 147, Issue 11; ISSN 1011-372X

Publisher:: SpringerCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 9 works

Citation information provided by
Web of Science

References (29)

Generalized Chemical Reactivity of Curved Surfaces: Carbon Nanotubes Park, Seongjun; Srivastava, Deepak; Cho, Kyeongjae Nano Letters, Vol. 3, Issue 9 https://doi.org/10.1021/nl0342747	journal	September 2003
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
One- and Two-Dimensional Diffusion of Metal Atoms in Graphene Gan, Yanjie; Sun, Litao; Banhart, Florian Small, Vol. 4, Issue 5 https://doi.org/10.1002/smll.200700929	journal	May 2008
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
Diffusion of Water Inside Carbon Nanotubes Studied by Pulsed Field Gradient NMR Spectroscopy Liu, Xin; Pan, Xiulian; Zhang, Shanmin Langmuir, Vol. 30, Issue 27 https://doi.org/10.1021/la500913r	journal	July 2014
Interplay between nitrogen dopants and native point defects in graphene Hou, Zhufeng; Wang, Xianlong; Ikeda, Takashi Physical Review B, Vol. 85, Issue 16 https://doi.org/10.1103/PhysRevB.85.165439	journal	April 2012
Small but strong: A review of the mechanical properties of carbon nanotube–polymer composites Coleman, Jonathan N.; Khan, Umar; Blau, Werner J. Carbon, Vol. 44, Issue 9, p. 1624-1652 https://doi.org/10.1016/j.carbon.2006.02.038	journal	August 2006
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
$C_{2} F,$ BN, and C nanoshell elasticity from ab initio computations Kudin, Konstantin N.; Scuseria, Gustavo E.; Yakobson, Boris I. Physical Review B, Vol. 64, Issue 23 https://doi.org/10.1103/PhysRevB.64.235406	journal	November 2001
The Road for Nanomaterials Industry: A Review of Carbon Nanotube Production, Post-Treatment, and Bulk Applications for Composites and Energy Storage Zhang, Qiang; Huang, Jia-Qi; Qian, Wei-Zhong Small, Vol. 9, Issue 8 https://doi.org/10.1002/smll.201203252	journal	April 2013
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
Trapping of Metal Atoms in Vacancies of Carbon Nanotubes and Graphene Rodríguez-Manzo, Julio A.; Cretu, Ovidiu; Banhart, Florian ACS Nano, Vol. 4, Issue 6 https://doi.org/10.1021/nn100356q	journal	May 2010
Advances in the science and technology of carbon nanotubes and their composites: a review Thostenson, Erik T.; Ren, Zhifeng; Chou, Tsu-Wei Composites Science and Technology, Vol. 61, Issue 13, p. 1899-1912 https://doi.org/10.1016/S0266-3538(01)00094-X	journal	October 2001
Single-Atom Pd ₁ /Graphene Catalyst Achieved by Atomic Layer Deposition: Remarkable Performance in Selective Hydrogenation of 1,3-Butadiene Yan, Huan; Cheng, Hao; Yi, Hong Journal of the American Chemical Society, Vol. 137, Issue 33 https://doi.org/10.1021/jacs.5b06485	journal	August 2015
Antimony-doped graphene nanoplatelets Jeon, In-Yup; Choi, Min; Choi, Hyun-Jung Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms8123	journal	May 2015
Single-atom Catalysis Using Pt/Graphene Achieved through Atomic Layer Deposition Sun, Shuhui; Zhang, Gaixia; Gauquelin, Nicolas Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01775	journal	May 2013
A review of fabrication and applications of carbon nanotube film-based flexible electronics Park, Steve; Vosguerichian, Michael; Bao, Zhenan Nanoscale, Vol. 5, Issue 5 https://doi.org/10.1039/c3nr33560g	journal	January 2013
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
Gold-doped graphene: A highly stable and active electrocatalysts for the oxygen reduction reaction Stolbov, Sergey; Alcántara Ortigoza, Marisol The Journal of Chemical Physics, Vol. 142, Issue 15 https://doi.org/10.1063/1.4917468	journal	April 2015
Carbon Nanotubes: Synthesis, Integration, and Properties Dai, Hongjie Accounts of Chemical Research, Vol. 35, Issue 12 https://doi.org/10.1021/ar0101640	journal	December 2002
Low platinum loading electrodes for polymer electrolyte fuel cells fabricated using thermoplastic ionomers Wilson, Mahlon S.; Valerio, Judith A.; Gottesfeld, Shimshon Electrochimica Acta, Vol. 40, Issue 3 https://doi.org/10.1016/0013-4686(94)00272-3	journal	February 1995
Strain energy and Young’s modulus of single-wall carbon nanotubes calculated from electronic energy-band theory Xin, Zhou; Jianjun, Zhou; Zhong-can, Ou-Yang Physical Review B, Vol. 62, Issue 20 https://doi.org/10.1103/PhysRevB.62.13692	journal	November 2000
Doped Graphene as a Material for Oxygen Reduction Reaction in Hydrogen Fuel Cells: A Computational Study Kaukonen, M.; Krasheninnikov, A. V.; Kauppinen, E. ACS Catalysis, Vol. 3, Issue 2 https://doi.org/10.1021/cs300605t	journal	January 2013
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
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
Carbon support oxidation in PEM fuel cell cathodes Maass, S.; Finsterwalder, F.; Frank, G. Journal of Power Sources, Vol. 176, Issue 2 https://doi.org/10.1016/j.jpowsour.2007.08.053	journal	February 2008
First-principles study on effects of mechanical deformation on outer surface reactivity of carbon nanotubes Song, Xiaohui; Liu, Sheng; Yan, Han Physica E: Low-dimensional Systems and Nanostructures, Vol. 41, Issue 4 https://doi.org/10.1016/j.physe.2008.11.002	journal	February 2009
PEM fuel cell electrodes Litster, S.; McLean, G. Journal of Power Sources, Vol. 130, Issue 1-2 https://doi.org/10.1016/j.jpowsour.2003.12.055	journal	May 2004
High Performance Catalyzed Membranes of Ultra-low Pt Loadings for Polymer Electrolyte Fuel Cells Wilson, Mahlon S. Journal of The Electrochemical Society, Vol. 139, Issue 2 https://doi.org/10.1149/1.2069277	journal	January 1992

Cited By (4)

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
Trends in Oxygen Electrocatalysis of 3 d ‐Layered (Oxy)(Hydro)Oxides Zhao, Zhenghang; Schlexer Lamoureux, Philomena; Kulkarni, Ambarish ChemCatChem, Vol. 11, Issue 15 https://doi.org/10.1002/cctc.201900846	journal	June 2019
Highly selective oxygen reduction to hydrogen peroxide on transition metal single atom coordination Jiang, Kun; Back, Seoin; Akey, Austin J. Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-11992-2	journal	September 2019
Fast prediction of oxygen reduction reaction activity on carbon nanotubes with a localized geometric descriptor Yang, Kunran; Zaffran, Jeremie; Yang, Bo Physical Chemistry Chemical Physics, Vol. 22, Issue 2 https://doi.org/10.1039/c9cp04885e	journal	January 2020

Similar Records

Density Functional Theory Study of Oxygen Reduction Activity on Ultrathin Platinum Nanotubes

Journal Article · Fri Jul 13 00:00:00 EDT 2012 · Journal of Physical Chemistry C, 116(31):16499-16510 · OSTI ID:1426443

Matanovic, Ivana; Kent, Paul; Garzon, Fernando; +1 more

On-Demand Designing of Cathode Internal Surface Architecture for Dramatic Enhancement of SOFC Performance and Durability

Technical Report · Wed Jul 27 00:00:00 EDT 2022 · OSTI ID:1426443

Song, Xueyan; Berry, George B.

Single-Atomic Ruthenium Catalytic Sites on Nitrogen-Doped Graphene for Oxygen Reduction Reaction in Acidic Medium

Journal Article · Wed Jun 28 00:00:00 EDT 2017 · ACS Nano · OSTI ID:1426443

Zhang, Chenhao; Sha, Junwei; Fei, Huilong; +13 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Title: Trends in Adsorption Energies of the Oxygenated Species on Single Platinum Atom Embedded in Carbon Nanotubes

Citation Formats

References (29)

Cited By (4)

Similar Records

Related Subjects