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Title: Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite

Abstract

We present a combined experimental and theoretical study of the self-diffusion of ammonia on exfoliated graphite. Using neutron time-of-flight spectroscopy we are able to resolve the ultrafast diffusion process of adsorbed ammonia, NH 3, on graphite. Together with van der Waals corrected density functional theory calculations we show that the diffusion of NH 3 follows a hopping motion on a weakly corrugated potential energy surface with an activation energy of about 4 meV which is particularly low for this type of diffusive motion. The hopping motion includes further a significant number of long jumps and the diffusion constant of ammonia adsorbed on graphite is determined with D = 3.9•10 -8 m 2/s at 94 K.

Authors:
ORCiD logo [1];  [2];  [3];  [4];  [4];  [1];  [4]
  1. Graz Univ. of Technology (Austria)
  2. Univ. of Surrey, Guildford (United Kingdom)
  3. Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Cambridge (United Kingdom). Cavendish Lab.
  4. Inst. Laue-Langevin (ILL), Grenoble (France)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
Engineering and Physical Sciences Research Council (EPSRC); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division
OSTI Identifier:
1476645
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Accepted Manuscript
Journal Name:
Carbon
Additional Journal Information:
Journal Volume: 126; Journal Issue: C; Journal ID: ISSN 0008-6223
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Adsorption; Ammonia; DFT; Diffusion; Graphite; Neutron scattering

Citation Formats

Tamtögl, Anton, Sacchi, M., Calvo-Almazán, I., Zbiri, M., Koza, M. M., Ernst, W. E., and Fouquet, P. Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite. United States: N. p., 2018. Web. doi:10.1016/j.carbon.2017.09.104.
Tamtögl, Anton, Sacchi, M., Calvo-Almazán, I., Zbiri, M., Koza, M. M., Ernst, W. E., & Fouquet, P. Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite. United States. doi:10.1016/j.carbon.2017.09.104.
Tamtögl, Anton, Sacchi, M., Calvo-Almazán, I., Zbiri, M., Koza, M. M., Ernst, W. E., and Fouquet, P. Sun . "Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite". United States. doi:10.1016/j.carbon.2017.09.104. https://www.osti.gov/servlets/purl/1476645.
@article{osti_1476645,
title = {Ultrafast molecular transport on carbon surfaces: The diffusion of ammonia on graphite},
author = {Tamtögl, Anton and Sacchi, M. and Calvo-Almazán, I. and Zbiri, M. and Koza, M. M. and Ernst, W. E. and Fouquet, P.},
abstractNote = {We present a combined experimental and theoretical study of the self-diffusion of ammonia on exfoliated graphite. Using neutron time-of-flight spectroscopy we are able to resolve the ultrafast diffusion process of adsorbed ammonia, NH3, on graphite. Together with van der Waals corrected density functional theory calculations we show that the diffusion of NH3 follows a hopping motion on a weakly corrugated potential energy surface with an activation energy of about 4 meV which is particularly low for this type of diffusive motion. The hopping motion includes further a significant number of long jumps and the diffusion constant of ammonia adsorbed on graphite is determined with D = 3.9•10-8 m2/s at 94 K.},
doi = {10.1016/j.carbon.2017.09.104},
journal = {Carbon},
number = C,
volume = 126,
place = {United States},
year = {2018},
month = {9}
}

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Cited by: 1 work
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