Nonequilibrium Green's function study of Pd4-cluster-functionalized carbon nanotubes as hydrogen sensors

被引：22

作者：

Cao, Chao ^{[1
,2
]}

Kemper, A. F. ^{[1
,2
]}

Agapito, Luis ^{[1
,2
]}

Zhang, Jian-Wei ^{[1
,2
]}

He, Yao ^{[1
,2
]}

Rinzler, Andrew ^{[1
]}

Cheng, Hai-Ping ^{[1
,2
]}

Zhang, X. -G. ^{[3
,4
]}

Rocha, Alexandre Reily ^{[5
]}

Sanvito, Stefano ^{[5
]}

机构：

[1] Univ Florida, Dept Phys, Gainesville, FL 32611 USA

[2] Univ Florida, Quantum Theory Project, Gainesville, FL 32611 USA

[3] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci & Comp Sci, Oak Ridge, TN 37831 USA

[4] Oak Ridge Natl Lab, Div Math, Oak Ridge, TN 37831 USA

[5] Trinity Coll Dublin, Sch Phys, Dublin 2, Ireland

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 07期

关键词：

adsorption; carbon nanotubes; density functional theory; electric admittance; elemental semiconductors; Fermi level; gas sensors; Green's function methods; hydrogen; localised states; ROOM-TEMPERATURE; HIGH-PERFORMANCE; NANOPARTICLES; FILMS; WIRES; GAS; PD;

D O I：

10.1103/PhysRevB.79.075127

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Pd-cluster-functionalized carbon nanotubes (CNTs) have been shown experimentally to be effective hydrogen sensors. Semiconducting CNTs exhibit much higher sensitivity than ensemble (mixed) ones. Using the nonequilibrium Green's function method combined with the density-functional theory, we simulate and contrast the (8,0) semiconducting and the (5,5) metallic CNT model systems. We find that the electron localization effect plays a crucial role in determining electron transport. Pd clusters and hydrogen adsorption cause opposite effects on electron localization in the CNT backbone for the semiconducting CNT-based systems. Consequently Pd functionalization dramatically increases the conductance, but then it is strongly suppressed by hydrogen absorption. For the metallic CNT-based systems, there is a tiny shift of the transmission peak near the Fermi energy. These results offer a consistent explanation for the experiments.

引用

页数：7

共 30 条

[11] Exfoliated single-walled carbon nanotube-based hydrogen sensor
Kumar, M. Krishna
Reddy, A. Leela Mohana
Ramaprabhu, S.
[J]. SENSORS AND ACTUATORS B-CHEMICAL, 2008, 130 (02) : 653 - 660
[12] Palladium dispersed multiwalled carbon nanotube based hydrogen sensor for fuel cell applications
Kumar, M. Krishna
Ramaprabhu, S.
[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2007, 32 (13) : 2518 - 2526
[13] A multi-walled carbon nanotube/palladium nanocomposite prepared by a facile method for the detection of methane at room temperature
Li, Yang
Wang, Huicai
Chen, Yousi
Yang, Mujie
[J]. SENSORS AND ACTUATORS B-CHEMICAL, 2008, 132 (01): : 155 - 158
[14] Interactions of hydrogen with Pd and Pd/Ni alloy chain-functionalized single walled carbon nanotubes from density functional theory
Miao, Ling
Bhethanabotla, Venkat R.
Ossowski, M. M.
Joseph, Babu
[J]. JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (45) : 22415 - 22425
[15] MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]
[16] Adsorption and absorption of hydrogen on a palladium (210) surface:: a combined LEED, TDS, ΔΦ and HREELS study
Muschiol, U
Schmidt, PK
Christmann, K
[J]. SURFACE SCIENCE, 1998, 395 (2-3) : 182 - 204
[17] DENSITY-FUNCTIONAL APPROXIMATION FOR THE CORRELATION-ENERGY OF THE INHOMOGENEOUS ELECTRON-GAS
PERDEW, JP
[J]. PHYSICAL REVIEW B, 1986, 33 (12): : 8822 - 8824
[18] Spin and molecular electronics in atomically generated orbital landscapes -: art. no. 085414
Rocha, AR
García-Suárez, VM
Bailey, S
Lambert, C
Ferrer, J
Sanvito, S
[J]. PHYSICAL REVIEW B, 2006, 73 (08)
[19] Towards molecular spintronics
Rocha, AR
García-Suárez, VM
Bailey, SW
Lambert, CJ
Ferrer, J
Sanvito, S
[J]. NATURE MATERIALS, 2005, 4 (04) : 335 - 339
[20] Hydrogen sensors based on carbon nanotubes thin films
Sayago, I
Terrado, E
Lafuente, E
Horrillo, MC
Maser, WK
Benito, AM
Navarro, R
Urriolabeitia, EP
Martinez, MT
Gutierrez, J
[J]. SYNTHETIC METALS, 2005, 148 (01) : 15 - 19

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