Phosphorus and phosphorus nitrogen doped carbon nanotubes for ultrasensitive and selective molecular detection

Cruz Silva, Eduardo; Lopez, Florentino; Munoz-Sandoval, Emilio; Sumpter, Bobby G; Terrones Maldonado, Humberto; Charlier, Jean Christophe; Meunier, Vincent; Terrones Maldonado, Mauricio

doi:10.1039/c0nr00519c

Phosphorus and phosphorus nitrogen doped carbon nanotubes for ultrasensitive and selective molecular detection

Journal Article · Sat Jan 01 04:00:00 EST 2011 · Nanoscale

DOI:https://doi.org/10.1039/c0nr00519c· OSTI ID:1000732

Cruz Silva, Eduardo ^[1]; Lopez, Florentino ^[2]; Munoz-Sandoval, Emilio ^[2]; Sumpter, Bobby G ^[1]; Terrones Maldonado, Humberto ^[1]; Charlier, Jean Christophe ^[3]; Meunier, Vincent ^[1]; Terrones Maldonado, Mauricio ^[1]

ORNL
IPICyT
Universite Catholique de Louvain

A first-principles approach is used to establish that substitutional phosphorus atoms within carbon nanotubes strongly modify the chemical properties of the surface, thus creating highly localized sites with specific affinity towards acceptor molecules. Phosphorus nitrogen co-dopants within the tubes have a similar effect for acceptor molecules, but the P N bond can also accept charge, resulting in affinity towards donor molecules. This molecular selectivity is illustrated in CO and NH3 adsorbed on PN-doped nanotubes, O2 on P-doped nanotubes, and NO2 and SO2 on both P- and PN-doped nanotubes. The adsorption of different chemical species onto the doped nanotubes modifies the dopant-induced localized states, which subsequently alter the electronic conductance. Although SO2 and CO adsorptions cause minor shifts in electronic conductance, NH3, NO2, and O2 adsorptions induce the suppression of a conductance dip. Conversely, the adsorption of NO2 on PN-doped nanotubes is accompanied with the appearance of an additional dip in conductance, correlated with a shift of the existing ones. Overall these changes in electric conductance provide an efficient way to detect selectively the presence of specific molecules. Additionally, the high oxidation potential of the P-doped nanotubes makes them good candidates for electrode materials in hydrogen fuel cells.

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL); Center for Nanophase Materials Sciences; Center for Computational Sciences

Sponsoring Organization:: DOE Office of Science; SC USDOE - Office of Science (SC)

DOE Contract Number:: AC05-00OR22725

OSTI ID:: 1000732

Journal Information:: Nanoscale, Journal Name: Nanoscale Journal Issue: 3 Vol. 3; ISSN 2040-3364

Country of Publication:: United States

Language:: English

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