Density functional theory study of Li, Na, and Mg intercalation and diffusion in MoS 2 with controlled interlayer spacing

Shuai, Jing; Yoo, Hyun Deog; Liang, Yanliang; Li, Yifei; Yao, Yan; Grabow, Lars C.

doi:10.1088/2053-1591/3/6/064001

Title: Density functional theory study of Li, Na, and Mg intercalation and diffusion in MoS ₂ with controlled interlayer spacing

Journal Article · Wed Jun 01 00:00:00 EDT 2016 · Materials Research Express (Online)

DOI:https://doi.org/10.1088/2053-1591/3/6/064001· OSTI ID:1256146

Shuai, Jing; Yoo, Hyun Deog; Liang, Yanliang; Li, Yifei; Yao, Yan; Grabow, Lars C.

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Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0011983

OSTI ID:: 1256146

Journal Information:: Materials Research Express (Online), Journal Name: Materials Research Express (Online) Vol. 3 Journal Issue: 6; ISSN 2053-1591

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 77 works

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References (40)

Review—Practical Issues and Future Perspective for Na-Ion Batteries Kubota, Kei; Komaba, Shinichi Journal of The Electrochemical Society, Vol. 162, Issue 14 https://doi.org/10.1149/2.0151514jes	journal	January 2015
Enhancing sodium-ion battery performance with interlayer-expanded MoS2–PEO nanocomposites Li, Yifei; Liang, Yanliang; Robles Hernandez, Francisco C. Nano Energy, Vol. 15 https://doi.org/10.1016/j.nanoen.2015.05.012	journal	July 2015
Magnesium batteries: Current state of the art, issues and future perspectives Mohtadi, Rana; Mizuno, Fuminori Beilstein Journal of Nanotechnology, Vol. 5 https://doi.org/10.3762/bjnano.5.143	journal	January 2014
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Density-functional study of LixMoS2 intercalates (0⩽x⩽1) Enyashin, Andrey N.; Seifert, Gotthard Computational and Theoretical Chemistry, Vol. 999 https://doi.org/10.1016/j.comptc.2012.08.005	journal	November 2012
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Elucidating the structure of the magnesium aluminum chloride complex electrolyte for magnesium-ion batteries Canepa, Pieremanuele; Jayaraman, Saivenkataraman; Cheng, Lei Energy & Environmental Science, Vol. 8, Issue 12 https://doi.org/10.1039/C5EE02340H	journal	January 2015
Catalytic Properties of Single Layers of Transition Metal Sulfide Catalytic Materials Chianelli, Russell R.; Siadati, Mohammad H.; De la Rosa, Myriam Perez Catalysis Reviews, Vol. 48, Issue 1, p. 1-41 https://doi.org/10.1080/01614940500439776	journal	January 2006
The Solvation Structure of Mg Ions in Dichloro Complex Solutions from First-Principles Molecular Dynamics and Simulated X-ray Absorption Spectra Wan, Liwen F.; Prendergast, David Journal of the American Chemical Society, Vol. 136, Issue 41 https://doi.org/10.1021/ja505967u	journal	October 2014
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Integrated Circuits Based on Bilayer MoS₂ Transistors Wang, Han; Yu, Lili; Lee, Yi-Hsien Nano Letters, Vol. 12, Issue 9, p. 4674-4680 https://doi.org/10.1021/nl302015v	journal	January 2012
The lithium intercalates of the transition metal dichalcogenides Whittingham, M. Stanley; Gamble, Fred R. Materials Research Bulletin, Vol. 10, Issue 5 https://doi.org/10.1016/0025-5408(75)90006-9	journal	May 1975
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Interlayer-Expanded Molybdenum Disulfide Nanocomposites for Electrochemical Magnesium Storage Liang, Yanliang; Yoo, Hyun Deog; Li, Yifei Nano Letters, Vol. 15, Issue 3 https://doi.org/10.1021/acs.nanolett.5b00388	journal	February 2015
Electronics and optoelectronics of two-dimensional transition metal dichalcogenides Wang, Qing Hua; Kalantar-Zadeh, Kourosh; Kis, Andras Nature Nanotechnology, Vol. 7, Issue 11, p. 699-712 https://doi.org/10.1038/nnano.2012.193	journal	November 2012
Theoretical Design of Nanomaterials and Nanodevices: Nanolensing, Supermagnetoresistance, and Ultrafast DNA Sequencing Min, Seung Kyu; Cho, Yeonchoo; Mason, Daniel R. The Journal of Physical Chemistry C, Vol. 115, Issue 33 https://doi.org/10.1021/jp203748r	journal	August 2011
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Enhanced Li Adsorption and Diffusion on MoS₂ Zigzag Nanoribbons by Edge Effects: A Computational Study Li, Yafei; Wu, Dihua; Zhou, Zhen The Journal of Physical Chemistry Letters, Vol. 3, Issue 16, p. 2221-2227 https://doi.org/10.1021/jz300792n	journal	August 2012
Band structure of ${MoS}_{2},$ ${MoSe}_{2},$ and $α - {MoTe}_{2} :$ Angle-resolved photoelectron spectroscopy and ab initio calculations Böker, Th.; Severin, R.; Müller, A. Physical Review B, Vol. 64, Issue 23 https://doi.org/10.1103/PhysRevB.64.235305	journal	November 2001
Rechargeable Mg Batteries with Graphene-like MoS2 Cathode and Ultrasmall Mg Nanoparticle Anode Liang, Yanliang; Feng, Rujun; Yang, Siqi Advanced Materials, Vol. 23, Issue 5 https://doi.org/10.1002/adma.201003560	journal	December 2010
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
MoS ₂ /Graphene Composite Paper for Sodium-Ion Battery Electrodes David, Lamuel; Bhandavat, Romil; Singh, Gurpreet ACS Nano, Vol. 8, Issue 2 https://doi.org/10.1021/nn406156b	journal	January 2014
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Evaluation of (CF ₃ SO ₂ ) ₂ N ⁻ (TFSI) Based Electrolyte Solutions for Mg Batteries Shterenberg, Ivgeni; Salama, Michael; Yoo, Hyun Deog Journal of The Electrochemical Society, Vol. 162, Issue 13 https://doi.org/10.1149/2.0161513jes	journal	January 2015
In Situ Investigations of Li-MoS ₂ with Planar Batteries Wan, Jiayu; Bao, Wenzhong; Liu, Yang Advanced Energy Materials, Vol. 5, Issue 5 https://doi.org/10.1002/aenm.201401742	journal	November 2014
First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects Zhou, Liu-Jiang; Hou, Z. F.; Wu, Li-Ming The Journal of Physical Chemistry C, Vol. 116, Issue 41 https://doi.org/10.1021/jp304861d	journal	October 2012
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Boron-based electrolyte solutions with wide electrochemical windows for rechargeable magnesium batteries Guo, Yong-sheng; Zhang, Fan; Yang, Jun Energy & Environmental Science, Vol. 5, Issue 10, p. 9100-9106 https://doi.org/10.1039/c2ee22509c	journal	August 2012
A climbing image nudged elastic band method for finding saddle points and minimum energy paths Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904 https://doi.org/10.1063/1.1329672	journal	December 2000
Cathode materials for magnesium and magnesium-ion based batteries Huie, Matthew M.; Bock, David C.; Takeuchi, Esther S. Coordination Chemistry Reviews, Vol. 287 https://doi.org/10.1016/j.ccr.2014.11.005	journal	March 2015
Quest for Nonaqueous Multivalent Secondary Batteries: Magnesium and Beyond Muldoon, John; Bucur, Claudiu B.; Gregory, Thomas Chemical Reviews, Vol. 114, Issue 23 https://doi.org/10.1021/cr500049y	journal	October 2014
Mg rechargeable batteries: an on-going challenge Yoo, Hyun Deog; Shterenberg, Ivgeni; Gofer, Yosef Energy & Environmental Science, Vol. 6, Issue 8, p. 2265-2279 https://doi.org/10.1039/c3ee40871j	journal	January 2013
The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets Chhowalla, Manish; Shin, Hyeon Suk; Eda, Goki Nature Chemistry, Vol. 5, Issue 4, p. 263-275 https://doi.org/10.1038/nchem.1589	journal	April 2013
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points Henkelman, Graeme; Jónsson, Hannes The Journal of Chemical Physics, Vol. 113, Issue 22 https://doi.org/10.1063/1.1323224	journal	December 2000
Investigation of Yttrium and Polyvalent Ion Intercalation into Nanocrystalline Vanadium Oxide Amatucci, G. G.; Badway, F.; Singhal, A. Journal of The Electrochemical Society, Vol. 148, Issue 8 https://doi.org/10.1149/1.1383777	journal	January 2001
MoS₂–Ni Nanocomposites as Catalysts for Hydrodesulfurization of Thiophene and Thiophene Derivatives Cheng, F. Y.; Chen, J.; Gou, X. L. Advanced Materials, Vol. 18, Issue 19, p. 2561-2564 https://doi.org/10.1002/adma.200600912	journal	October 2006
Approaching the limits of transparency and conductivity in graphitic materials through lithium intercalation Bao, Wenzhong; Wan, Jiayu; Han, Xiaogang Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5224	journal	July 2014
Electrode Materials for Rechargeable Sodium-Ion Batteries: Potential Alternatives to Current Lithium-Ion Batteries Kim, Sung-Wook; Seo, Dong-Hwa; Ma, Xiaohua Advanced Energy Materials, Vol. 2, Issue 7, p. 710-721 https://doi.org/10.1002/aenm.201200026	journal	May 2012
Atomic Structure and Kinetics of NASICON Na _x V ₂ (PO ₄ ) ₃ Cathode for Sodium-Ion Batteries Jian, Zelang; Yuan, Chenchen; Han, Wenze Advanced Functional Materials, Vol. 24, Issue 27 https://doi.org/10.1002/adfm.201400173	journal	April 2014

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Title: Density functional theory study of Li, Na, and Mg intercalation and diffusion in MoS ₂ with controlled interlayer spacing