Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes

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Abstract

We use computational screening to systematically investigate the use of transition-metal-doped carbon nanotubes for chemical-gas sensing. For a set of relevant target molecules (CO, NH3, and H2S) and the main components of air (N2, O2, and H2O), we calculate the binding energy and change in conductance upon adsorption on a metal atom occupying a vacancy of a (6,6) carbon nanotube. Based on these descriptors, we identify the most promising dopant candidates for detection of a given target molecule. From the fractional coverage of the metal sites in thermal equilibrium with air, we estimate the change in the nanotube resistance per doping site as a function of the target molecule concentration assuming charge transport in the diffusive regime. Our analysis points to Ni-doped nanotubes as candidates for CO sensors working under typical atmospheric conditions.
Original languageEnglish
JournalPhysical Review B Condensed Matter
Volume81
Issue number24
Pages (from-to)245429
ISSN0163-1829
DOIs
Publication statusPublished - 2010

Bibliographical note

Copyright 2010 American Physical Society

Cite this

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title = "Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes",
abstract = "We use computational screening to systematically investigate the use of transition-metal-doped carbon nanotubes for chemical-gas sensing. For a set of relevant target molecules (CO, NH3, and H2S) and the main components of air (N2, O2, and H2O), we calculate the binding energy and change in conductance upon adsorption on a metal atom occupying a vacancy of a (6,6) carbon nanotube. Based on these descriptors, we identify the most promising dopant candidates for detection of a given target molecule. From the fractional coverage of the metal sites in thermal equilibrium with air, we estimate the change in the nanotube resistance per doping site as a function of the target molecule concentration assuming charge transport in the diffusive regime. Our analysis points to Ni-doped nanotubes as candidates for CO sensors working under typical atmospheric conditions.",
author = "{Garc{\'i}a Lastra}, {Juan Maria} and Duncan Mowbray and Thygesen, {Kristian Sommer} and A. Rubio and Jacobsen, {Karsten Wedel}",
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language = "English",
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Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes. / García Lastra, Juan Maria; Mowbray, Duncan; Thygesen, Kristian Sommer; Rubio, A.; Jacobsen, Karsten Wedel.

In: Physical Review B Condensed Matter, Vol. 81, No. 24, 2010, p. 245429.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Modeling nanoscale gas sensors under realistic conditions: Computational screening of metal-doped carbon nanotubes

AU - García Lastra, Juan Maria

AU - Mowbray, Duncan

AU - Thygesen, Kristian Sommer

AU - Rubio, A.

AU - Jacobsen, Karsten Wedel

N1 - Copyright 2010 American Physical Society

PY - 2010

Y1 - 2010

N2 - We use computational screening to systematically investigate the use of transition-metal-doped carbon nanotubes for chemical-gas sensing. For a set of relevant target molecules (CO, NH3, and H2S) and the main components of air (N2, O2, and H2O), we calculate the binding energy and change in conductance upon adsorption on a metal atom occupying a vacancy of a (6,6) carbon nanotube. Based on these descriptors, we identify the most promising dopant candidates for detection of a given target molecule. From the fractional coverage of the metal sites in thermal equilibrium with air, we estimate the change in the nanotube resistance per doping site as a function of the target molecule concentration assuming charge transport in the diffusive regime. Our analysis points to Ni-doped nanotubes as candidates for CO sensors working under typical atmospheric conditions.

AB - We use computational screening to systematically investigate the use of transition-metal-doped carbon nanotubes for chemical-gas sensing. For a set of relevant target molecules (CO, NH3, and H2S) and the main components of air (N2, O2, and H2O), we calculate the binding energy and change in conductance upon adsorption on a metal atom occupying a vacancy of a (6,6) carbon nanotube. Based on these descriptors, we identify the most promising dopant candidates for detection of a given target molecule. From the fractional coverage of the metal sites in thermal equilibrium with air, we estimate the change in the nanotube resistance per doping site as a function of the target molecule concentration assuming charge transport in the diffusive regime. Our analysis points to Ni-doped nanotubes as candidates for CO sensors working under typical atmospheric conditions.

U2 - 10.1103/PhysRevB.81.245429

DO - 10.1103/PhysRevB.81.245429

M3 - Journal article

VL - 81

SP - 245429

JO - Physical Review B (Condensed Matter and Materials Physics)

JF - Physical Review B (Condensed Matter and Materials Physics)

SN - 1098-0121

IS - 24

ER -