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Title: Aqueous proton transfer across single-layer graphene

Abstract

Proton transfer across single-layer graphene proceeds with large computed energy barriers and is therefore thought to be unfavourable at room temperature unless nanoscale holes or dopants are introduced, or a potential bias is applied. In this paper, we subject single-layer graphene supported on fused silica to cycles of high and low pH, and show that protons transfer reversibly from the aqueous phase through the graphene to the other side where they undergo acid–base chemistry with the silica hydroxyl groups. After ruling out diffusion through macroscopic pinholes, the protons are found to transfer through rare, naturally occurring atomic defects. Computer simulations reveal low energy barriers of 0.61–0.75 eV for aqueous proton transfer across hydroxyl-terminated atomic defects that participate in a Grotthuss-type relay, while pyrylium-like ether terminations shut down proton exchange. Finally, unfavourable energy barriers to helium and hydrogen transfer indicate the process is selective for aqueous protons.

Authors:
 [1];  [2];  [3];  [3];  [4];  [4];  [5];  [6];  [7];  [2];  [8];  [8];  [4];  [9];  [1]
+ Show Author Affiliations
  1. Northwestern Univ., Evanston, IL (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
  3. Univ. of Virginia, Charlottesville, VA (United States)
  4. Pennsylvania State Univ., University Park, PA (United States)
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Measurement Science and Systems Engineering Division
  6. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Measurement Science and Systems Engineering Division
  7. Univ. of Puerto Rico, San Juan (Puerto Rico); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
  8. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
  9. Univ. of Virginia, Charlottesville, VA (United States); Univ. of Minnesota, Minneapolis, MN (United States)
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC). Fluid Interface Reactions, Structures and Transport Center (FIRST); Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1210480
Alternate Identifier(s):
OSTI ID: 1265424
Grant/Contract Number:  
ERKCC61; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 6; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE; catalysis (heterogeneous); solar (fuels); energy storage (including batteries and capacitors); hydrogen and fuel cells; electrodes - solar, mechanical behavior; charge transport; materials and chemistry by design; synthesis (novel materials); 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats

Achtyl, Jennifer L., Unocic, Raymond R., Xu, Lijun, Cai, Yu, Raju, Muralikrishna, Zhang, Weiwei, Sacci, Robert L., Vlassiouk, Ivan V., Fulvio, Pasquale F., Ganesh, Panchapakesan, Wesolowski, David J., Dai, Sheng, van Duin, Adri C. T., Neurock, Matthew, and Geiger, Franz M. Aqueous proton transfer across single-layer graphene. United States: N. p., 2015. Web. doi:10.1038/ncomms7539.
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Achtyl, Jennifer L., Unocic, Raymond R., Xu, Lijun, Cai, Yu, Raju, Muralikrishna, Zhang, Weiwei, Sacci, Robert L., Vlassiouk, Ivan V., Fulvio, Pasquale F., Ganesh, Panchapakesan, Wesolowski, David J., Dai, Sheng, van Duin, Adri C. T., Neurock, Matthew, & Geiger, Franz M. Aqueous proton transfer across single-layer graphene. United States. https://doi.org/10.1038/ncomms7539
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Achtyl, Jennifer L., Unocic, Raymond R., Xu, Lijun, Cai, Yu, Raju, Muralikrishna, Zhang, Weiwei, Sacci, Robert L., Vlassiouk, Ivan V., Fulvio, Pasquale F., Ganesh, Panchapakesan, Wesolowski, David J., Dai, Sheng, van Duin, Adri C. T., Neurock, Matthew, and Geiger, Franz M. Tue . "Aqueous proton transfer across single-layer graphene". United States. https://doi.org/10.1038/ncomms7539. https://www.osti.gov/servlets/purl/1210480.
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@article{osti_1210480,
title = {Aqueous proton transfer across single-layer graphene},
author = {Achtyl, Jennifer L. and Unocic, Raymond R. and Xu, Lijun and Cai, Yu and Raju, Muralikrishna and Zhang, Weiwei and Sacci, Robert L. and Vlassiouk, Ivan V. and Fulvio, Pasquale F. and Ganesh, Panchapakesan and Wesolowski, David J. and Dai, Sheng and van Duin, Adri C. T. and Neurock, Matthew and Geiger, Franz M.},
abstractNote = {Proton transfer across single-layer graphene proceeds with large computed energy barriers and is therefore thought to be unfavourable at room temperature unless nanoscale holes or dopants are introduced, or a potential bias is applied. In this paper, we subject single-layer graphene supported on fused silica to cycles of high and low pH, and show that protons transfer reversibly from the aqueous phase through the graphene to the other side where they undergo acid–base chemistry with the silica hydroxyl groups. After ruling out diffusion through macroscopic pinholes, the protons are found to transfer through rare, naturally occurring atomic defects. Computer simulations reveal low energy barriers of 0.61–0.75 eV for aqueous proton transfer across hydroxyl-terminated atomic defects that participate in a Grotthuss-type relay, while pyrylium-like ether terminations shut down proton exchange. Finally, unfavourable energy barriers to helium and hydrogen transfer indicate the process is selective for aqueous protons.},
doi = {10.1038/ncomms7539},
journal = {Nature Communications},
number = ,
volume = 6,
place = {United States},
year = {Tue Mar 17 00:00:00 EDT 2015},
month = {Tue Mar 17 00:00:00 EDT 2015}
}
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https://doi.org/10.1038/ncomms7539
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Characterization of the Solvation and Transport of the Hydrated Proton in the Perfluorosulfonic Acid Membrane Nafion
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journal, January 2008

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Halide-Induced Cooperative Acid–Base Behavior at a Negatively Charged Interface
journal, April 2013

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Properties of Hydrated Excess Protons near Phospholipid Bilayers
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Graphene Reknits Its Holes
journal, July 2012

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Atomistic Origins of High Rate Capability and Capacity of N-Doped Graphene for Lithium Storage
journal, February 2014

  • Wang, Xi; Weng, Qunhong; Liu, Xizheng
  • Nano Letters, Vol. 14, Issue 3
  • DOI: 10.1021/nl4038592

Selective Ionic Transport through Tunable Subnanometer Pores in Single-Layer Graphene Membranes
journal, February 2014

  • O’Hern, Sean C.; Boutilier, Michael S. H.; Idrobo, Juan-Carlos
  • Nano Letters, Vol. 14, Issue 3
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Direct Imaging of Lattice Atoms and Topological Defects in Graphene Membranes
journal, November 2008

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  • Nano Letters, Vol. 8, Issue 11
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Electrochemistry at the Edge of a Single Graphene Layer in a Nanopore
journal, December 2012

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