Skip to main content
OSTI.GOVU.S. Department of Energy Office of Scientific and Technical Information
U.S. Department of Energy
Office of Scientific and Technical Information
 

Sigma-Holes in Battery Materials Using Iso-Electrostatic Potential Surfaces

Journal Article · · Crystals
DOI:https://doi.org/10.3390/cryst8010033· OSTI ID:1460761
 [1];  [2];  [2];  [3];  [4];  [5]
  1. Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering; Texas A&M University
  2. Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering
  3. Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering, Dept. of Electrical and Computer Engineering
  4. Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering and Dept. of Materials Science and Engineering, and Dept. of Chemistry
  5. Texas A & M Univ., College Station, TX (United States). Dept. of Chemical Engineering, Dept. of Electrical and Computer Engineering, and Dept. of Materials Science and Engineering
+ Show Author Affiliations
The presence of highly electronegative atoms in Li-ion batteries anticipates the formation of σ-hole regions that may strongly affect the ionic conductivity. The σ-hole consists of a region of positive electrostatic potential extending in the direction of the covalent bond between atoms of groups IV–VII due to anisotropic charge distribution. Graphite electrodes in Li-ion batteries that become halogenated due to the electrolyte, as well as some solid electrolyte materials, can exhibit these σ-holes. Since Li-ions should be able to drift in any part of the battery, the fact that they can be attracted and eventually absorbed by regions of strong negative potentials produced by high-electronegativity counterions becomes detrimental to ionic conductivity. Therefore, the presence of positive well-defined regions, repulsive to the Li-ions, might act as lubricant for Li-ions drifting through electrolytes, thus improving the Li-ion conductivity. In addition, the σ-holes might also have a strong effect on the formation of the passivating layer, known as the solid electrolyte interphase (SEI) at electrode surfaces, which is of paramount importance for the performance of rechargeable batteries. Here we investigate the existence of σ-holes on surfaces of graphite anodes and of a few solid electrolytes by examining the electrostatic potentials calculated using density functional theory
Research Organization:
Texas A & M Univ., College Station, TX (United States); Texas A & M Univ., College Station, TX (United States). Texas A & M Engineering Experiment Station
Sponsoring Organization:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Transportation Office. Vehicle Technologies Office; USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)
Contributing Organization:
Texas A&M High Performance Research Computing and Texas Advanced Computer Center (TACC)
Grant/Contract Number:
EE0007766; EE0008210
OSTI ID:
1460761
Alternate ID(s):
OSTI ID: 1868873
Journal Information:
Crystals, Journal Name: Crystals Journal Issue: 1 Vol. 8; ISSN CRYSBC; ISSN 2073-4352
Publisher:
MDPICopyright Statement
Country of Publication:
United States
Language:
English

References (57)

Anode Improvement in Rechargeable Lithium-Sulfur Batteries journal June 2017
The Bright Future of Unconventional σ/π-Hole Interactions journal June 2015
Non-Covalent Interactions of Organic Halogen Compounds with Aromatic Systems – Analyses of Crystal Structure Data journal March 2005
Molecular mechanical study of halogen bonding in drug discovery journal May 2011
Cascade configuration of logical gates processing information encoded in molecular potentials journal January 2006
Simultaneous σ-hole and hydrogen bonding by sulfur- and selenium-containing heterocycles journal January 2008
Surface electrostatic potentials of halogenated methanes as indicators of directional intermolecular interactions journal March 1992
Halogen bonding: the σ-hole: Proceedings of “Modeling interactions in biomolecules II”, Prague, September 5th–9th, 2005 journal August 2006
Molecular electrostatic potentials of DNA base–base pairing and mispairing journal April 2011
Molecular dynamics simulations of the first charge of a Li-ion—Si-anode nanobattery journal March 2017
Ab initio study of structure, stability and ionization potentials of the anions PF−6 and P2F−11 journal October 1990
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
NMR, DSC and high pressure electrical conductivity studies of liquid and hybrid electrolytes journal September 1999
Synthesis and high rate properties of nanoparticled lithium cobalt oxides as the cathode material for lithium-ion battery journal June 2002
Modeling solid-electrolyte interfacial phenomena in silicon anodes journal August 2016
Electron transfer through solid-electrolyte-interphase layers formed on Si anodes of Li-ion batteries journal September 2014
Preparation of high lithium-ion conducting Li6PS5Cl solid electrolyte from ethanol solution for all-solid-state lithium batteries journal October 2015
The interplay between solid electrolyte interface (SEI) and dendritic lithium growth journal October 2017
Lithium dendrite growth mechanisms in liquid electrolytes journal November 2017
Formation and Growth Mechanisms of Solid-Electrolyte Interphase Layers in Rechargeable Batteries journal November 2015
Computer Modeling of Halogen Bonds and Other σ-Hole Interactions journal February 2016
Toward Safe Lithium Metal Anode in Rechargeable Batteries: A Review journal July 2017
Lithium-Ion Model Behavior in an Ethylene Carbonate Electrolyte Using Molecular Dynamics journal July 2016
Electron Transport and Electrolyte Reduction in the Solid-Electrolyte Interphase of Rechargeable Lithium Ion Batteries with Silicon Anodes journal August 2016
Analysis of a Li-Ion Nanobattery with Graphite Anode Using Molecular Dynamics Simulations journal June 2017
Hole Polaron Diffusion in the Final Discharge Product of Lithium–Sulfur Batteries journal August 2017
First-Principles Characterization of the Unknown Crystal Structure and Ionic Conductivity of Li 7 P 2 S 8 I as a Solid Electrolyte for High-Voltage Li Ion Batteries journal June 2016
Revealing Charge Transport Mechanisms in Li 2 S 2 for Li–Sulfur Batteries journal March 2017
Fluorine-Centered Halogen Bonding: A Factor in Recognition Phenomena and Reactivity journal September 2011
Anomalous High Ionic Conductivity of Nanoporous β-Li3PS4 journal January 2013
An Iodide-Based Li 7 P 2 S 8 I Superionic Conductor journal January 2015
Molecular Scale Electronics:  A Synthetic/Computational Approach to Digital Computing journal August 1998
Atomistic Modeling of the Electrode–Electrolyte Interface in Li-Ion Energy Storage Systems: Electrolyte Structuring journal February 2013
A lithium superionic conductor journal July 2011
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal May 2021
High-resolution X-ray luminescence extension imaging journal February 2021
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal February 2020
The fluorine atom as a halogen bond donor, viz. a positive site journal January 2011
Halogen⋯phenyl supramolecular interactions in the solid state: hydrogen versus halogen bonding and directionality journal January 2013
Halogen bonding and other σ-hole interactions: a perspective journal January 2013
Nanomicrointerface to read molecular potentials into current-voltage based electronics journal March 2008
Polypeptides in alpha-helix conformation perform as diodes journal February 2010
A complete basis set model chemistry. I. The total energies of closed‐shell atoms and hydrides of the first‐row elements journal August 1988
A complete basis set model chemistry. II. Open‐shell systems and the total energies of the first‐row atoms journal May 1991
A new mixing of Hartree–Fock and local density‐functional theories journal January 1993
Single molecule detection using graphene electrodes journal May 2010
Linear methods in band theory journal October 1975
Ab initiomolecular dynamics for liquid metals journal January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal May 1994
Projector augmented-wave method journal December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Generalized Gradient Approximation Made Simple journal October 1996
The Nanocell: A Chemically Assembled Molecular Electronic Circuit journal January 2006
A DNA Sensor for Sequencing and Mismatches Based on Electron Transport Through Watson–Crick and Non-Watson–Crick Base Pairs journal June 2008
Energetics and Vibronics Analyses of the Enzymatic Coupled Electron–Proton Transfer From NfsA Nitroreductase to Trinitrotoluene journal September 2010
Computational Studies of Interfacial Reactions at Anode Materials: Initial Stages of the Solid-Electrolyte-Interphase Layer Formation
  • Ramos-Sanchez, G.; Soto, F. A.; Martinez de la Hoz, J. M.
  • Journal of Electrochemical Energy Conversion and Storage, Vol. 13, Issue 3 https://doi.org/10.1115/1.4034412
journal August 2016
Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena. journal September 1985

Cited By (1)

Sigma-holes from iso-molecular electrostatic potential surfaces journal May 2019

Similar Records

Liquid metal electrodes in secondary batteries. [Review of developments in batteries of various types]
Conference · Wed Dec 31 23:00:00 EST 1975 · OSTI ID:7186197
Enhanced Interfacial Stability of Hybrid-Electrolyte Lithium-Sulfur Batteries with a Layer of Multifunctional Polymer with Intrinsic Nanoporosity
Journal Article · Thu Nov 22 19:00:00 EST 2018 · Advanced Functional Materials · OSTI ID:1598245

Related Subjects

25 ENERGY STORAGE
density functional theory
ionic conductivity
solid electrolytes
solid-electrolyte interphase