Computational approach to reveal the structural stability and electronic properties of lithiated M/CNT (M = Si, Ge) nanocomposites as anodes for lithium-ion batteries

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Computational approach to reveal the structural stability and electronic properties of lithiated M/CNT (M = Si, Ge) nanocomposites as anodes for lithium-ion batteries. / Bijoy, T. K.; Karthikeyan, J.; Murugan, P.

In: ACS Omega, Vol. 4, No. 2, 25.02.2019, p. 4153-4160.

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@article{e142d89288e1494c94caf3de26a27d3e,
title = "Computational approach to reveal the structural stability and electronic properties of lithiated M/CNT (M = Si, Ge) nanocomposites as anodes for lithium-ion batteries",
abstract = "This work is motivated to explore the structural stability and electronic and electrochemical properties of nanocomposites of M 4 Li n (M = Si and Ge)-carbon nanotube (CNT) by employing first-principles density functional theory calculations. By analyzing the structural stability of various M 4 Li n (n = 0-10) clusters, it is revealed that a tetrahedron-shaped M 4 Li 4 Zintl cluster is found to be highly stable. Our study on the interaction between the lithiated clusters and CNT illustrates that the charge transfer from the former to latter plays a pivotal role in stabilizing these nanocomposites. The structural stability of those nanocomposites arises as a consequence of bonding between lithiated clusters and CNT, which is mediated through the cation? interaction. The strength of the interaction between them is well reflected in electronic structure calculations by shifting the energy levels with respect to the Fermi energy. Further, the electrochemical properties of these nanocomposites are explored by forming an assembly of the cluster-inserted CNT. The calculated average intercalation voltage of the systems is found to be low (maximum ?1.0 V for M = Si and 1.05 V for M = Ge), which demonstrates their anodic behavior.",
author = "Bijoy, {T. K.} and J. Karthikeyan and P. Murugan",
year = "2019",
month = "2",
day = "25",
doi = "10.1021/acsomega.8b03433",
language = "English",
volume = "4",
pages = "4153--4160",
journal = "ACS Omega",
issn = "2470-1343",
publisher = "AMERICAN CHEMICAL SOCIETY",
number = "2",

}

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TY - JOUR

T1 - Computational approach to reveal the structural stability and electronic properties of lithiated M/CNT (M = Si, Ge) nanocomposites as anodes for lithium-ion batteries

AU - Bijoy, T. K.

AU - Karthikeyan, J.

AU - Murugan, P.

PY - 2019/2/25

Y1 - 2019/2/25

N2 - This work is motivated to explore the structural stability and electronic and electrochemical properties of nanocomposites of M 4 Li n (M = Si and Ge)-carbon nanotube (CNT) by employing first-principles density functional theory calculations. By analyzing the structural stability of various M 4 Li n (n = 0-10) clusters, it is revealed that a tetrahedron-shaped M 4 Li 4 Zintl cluster is found to be highly stable. Our study on the interaction between the lithiated clusters and CNT illustrates that the charge transfer from the former to latter plays a pivotal role in stabilizing these nanocomposites. The structural stability of those nanocomposites arises as a consequence of bonding between lithiated clusters and CNT, which is mediated through the cation? interaction. The strength of the interaction between them is well reflected in electronic structure calculations by shifting the energy levels with respect to the Fermi energy. Further, the electrochemical properties of these nanocomposites are explored by forming an assembly of the cluster-inserted CNT. The calculated average intercalation voltage of the systems is found to be low (maximum ?1.0 V for M = Si and 1.05 V for M = Ge), which demonstrates their anodic behavior.

AB - This work is motivated to explore the structural stability and electronic and electrochemical properties of nanocomposites of M 4 Li n (M = Si and Ge)-carbon nanotube (CNT) by employing first-principles density functional theory calculations. By analyzing the structural stability of various M 4 Li n (n = 0-10) clusters, it is revealed that a tetrahedron-shaped M 4 Li 4 Zintl cluster is found to be highly stable. Our study on the interaction between the lithiated clusters and CNT illustrates that the charge transfer from the former to latter plays a pivotal role in stabilizing these nanocomposites. The structural stability of those nanocomposites arises as a consequence of bonding between lithiated clusters and CNT, which is mediated through the cation? interaction. The strength of the interaction between them is well reflected in electronic structure calculations by shifting the energy levels with respect to the Fermi energy. Further, the electrochemical properties of these nanocomposites are explored by forming an assembly of the cluster-inserted CNT. The calculated average intercalation voltage of the systems is found to be low (maximum ?1.0 V for M = Si and 1.05 V for M = Ge), which demonstrates their anodic behavior.

UR - http://www.scopus.com/inward/record.url?scp=85062374111&partnerID=8YFLogxK

U2 - 10.1021/acsomega.8b03433

DO - 10.1021/acsomega.8b03433

M3 - Article

VL - 4

SP - 4153

EP - 4160

JO - ACS Omega

JF - ACS Omega

SN - 2470-1343

IS - 2

ER -

ID: 32632536