The role of oxygen in the uptake of deuterium in lithiated graphite

C. N. Taylor; J. Dadras; K. E. Luitjohan; J. P. Allain; P. S. Krstic; C. H. Skinner

doi:10.1063/1.4841115

The role of oxygen in the uptake of deuterium in lithiated graphite

C. N. Taylor, J. Dadras, K. E. Luitjohan, J. P. Allain, P. S. Krstic, C. H. Skinner

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Abstract

We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to the oxygen concentration through surface sensitive experiments and atomistic simulations. Deposition of lithium on graphite yielded 5%-8% oxygen surface concentration and when subsequently irradiated with D ions at energies between 500 and 1000 eV/amu and fluences over 10¹⁶ cm^-2 the oxygen concentration rose to between 25% and 40%. These enhanced oxygen levels were reached in a few seconds compared to about 300 h when the lithiated graphite was allowed to adsorb oxygen from the ambient environment under equilibrium conditions. Irradiating graphite without lithium deposition, however, resulted in complete removal of oxygen to levels below the detection limit of XPS (e.g., <1%). These findings confirm the predictions of atomistic simulations, which had concluded that oxygen was the primary component for the enhanced hydrogen retention chemistry on the lithiated graphite surface.

Original language	English (US)
Article number	223301
Journal	Journal of Applied Physics
Volume	114
Issue number	22
DOIs	https://doi.org/10.1063/1.4841115
State	Published - Dec 14 2013

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1063/1.4841115

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title = "The role of oxygen in the uptake of deuterium in lithiated graphite",

abstract = "We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to the oxygen concentration through surface sensitive experiments and atomistic simulations. Deposition of lithium on graphite yielded 5%-8% oxygen surface concentration and when subsequently irradiated with D ions at energies between 500 and 1000 eV/amu and fluences over 1016 cm-2 the oxygen concentration rose to between 25% and 40%. These enhanced oxygen levels were reached in a few seconds compared to about 300 h when the lithiated graphite was allowed to adsorb oxygen from the ambient environment under equilibrium conditions. Irradiating graphite without lithium deposition, however, resulted in complete removal of oxygen to levels below the detection limit of XPS (e.g., <1%). These findings confirm the predictions of atomistic simulations, which had concluded that oxygen was the primary component for the enhanced hydrogen retention chemistry on the lithiated graphite surface.",

author = "Taylor, {C. N.} and J. Dadras and Luitjohan, {K. E.} and Allain, {J. P.} and Krstic, {P. S.} and Skinner, {C. H.}",

note = "Funding Information: C.N.T. and J.P.A. acknowledge financial support by U.S. DOE Contract No. DE-FG02-08ER54990. P.S.K. acknowledges support of the U.S. DOE, Office of Fusion Energy Sciences, and (P.S.K. and J.D.) the LDRD program of the Oak Ridge National Laboratory. The computed data were obtained at the DOE computational resources of the NCCS (Jaguar) and at NSF computational resources of the NICS (Kraken). P.S.K. and J.D. acknowledge computer support of the DOE INCITE program and NSF Xsede program. C.S. acknowledges support from US DOE Contract No. DE AC02-09CH11466.",

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doi = "10.1063/1.4841115",

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AU - Taylor, C. N.

AU - Dadras, J.

AU - Luitjohan, K. E.

AU - Allain, J. P.

AU - Krstic, P. S.

AU - Skinner, C. H.

N1 - Funding Information: C.N.T. and J.P.A. acknowledge financial support by U.S. DOE Contract No. DE-FG02-08ER54990. P.S.K. acknowledges support of the U.S. DOE, Office of Fusion Energy Sciences, and (P.S.K. and J.D.) the LDRD program of the Oak Ridge National Laboratory. The computed data were obtained at the DOE computational resources of the NCCS (Jaguar) and at NSF computational resources of the NICS (Kraken). P.S.K. and J.D. acknowledge computer support of the DOE INCITE program and NSF Xsede program. C.S. acknowledges support from US DOE Contract No. DE AC02-09CH11466.

PY - 2013/12/14

Y1 - 2013/12/14

N2 - We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to the oxygen concentration through surface sensitive experiments and atomistic simulations. Deposition of lithium on graphite yielded 5%-8% oxygen surface concentration and when subsequently irradiated with D ions at energies between 500 and 1000 eV/amu and fluences over 1016 cm-2 the oxygen concentration rose to between 25% and 40%. These enhanced oxygen levels were reached in a few seconds compared to about 300 h when the lithiated graphite was allowed to adsorb oxygen from the ambient environment under equilibrium conditions. Irradiating graphite without lithium deposition, however, resulted in complete removal of oxygen to levels below the detection limit of XPS (e.g., <1%). These findings confirm the predictions of atomistic simulations, which had concluded that oxygen was the primary component for the enhanced hydrogen retention chemistry on the lithiated graphite surface.

AB - We investigate the mechanism of deuterium retention by lithiated graphite and its relationship to the oxygen concentration through surface sensitive experiments and atomistic simulations. Deposition of lithium on graphite yielded 5%-8% oxygen surface concentration and when subsequently irradiated with D ions at energies between 500 and 1000 eV/amu and fluences over 1016 cm-2 the oxygen concentration rose to between 25% and 40%. These enhanced oxygen levels were reached in a few seconds compared to about 300 h when the lithiated graphite was allowed to adsorb oxygen from the ambient environment under equilibrium conditions. Irradiating graphite without lithium deposition, however, resulted in complete removal of oxygen to levels below the detection limit of XPS (e.g., <1%). These findings confirm the predictions of atomistic simulations, which had concluded that oxygen was the primary component for the enhanced hydrogen retention chemistry on the lithiated graphite surface.

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The role of oxygen in the uptake of deuterium in lithiated graphite

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