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Title: Density Functional Theory Simulations Predict New Materials for Magnesium-Ion Batteries (Fact Sheet), NREL Highlights, Science

Abstract

Multivalence is identified in the light element, B, through structure morphology. Boron sheets exhibit highly versatile valence, and the layered boron materials may hold the promise of a high-energy-density magnesium-ion battery. Practically, boron is superior to previously known multivalence materials, especially transition metal compounds, which are heavy, expensive, and often not benign. Based on density functional theory simulations, researchers at the National Renewable Energy Laboratory (NREL) have predicted a series of stable magnesium borides, MgB{sub x}, with a broad range of stoichiometries, 2 < x < 16, by removing magnesium atoms from MgB{sub 2}. The layered boron structures are preserved through an in-plane topological transformation between the hexagonal lattice domains and the triangular domains. The process can be reversibly switched as the charge transfer changes with Mg insertion/extraction. The mechanism of such a charge-driven transformation originates from the versatile valence state of boron in its planar form. The discovery of these new physical phenomena suggests the design of a high-capacity magnesium-boron battery with theoretical energy density 876 mAh/g and 1550 Wh/L.

Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1027687
Report Number(s):
NREL/FS-5900-52004
TRN: US201123%%332
DOE Contract Number:  
AC36-08GO28308
Resource Type:
Technical Report
Resource Relation:
Related Information: NREL (National Renewable Energy Laboratory)
Country of Publication:
United States
Language:
English
Subject:
14 SOLAR ENERGY; 25 ENERGY STORAGE; 36 MATERIALS SCIENCE; ATOMS; BORON; DESIGN; ENERGY DENSITY; FUNCTIONALS; HEXAGONAL LATTICES; MAGNESIUM; MAGNESIUM BORIDES; MORPHOLOGY; NATIONAL RENEWABLE ENERGY LABORATORY; TRANSFORMATIONS; TRANSITION ELEMENTS; VALENCE; MAGNESIUM IONS; ELECTRIC BATTERIES; MG-ION BATTERIES; DENSITY FUNCTIONAL SIMULATIONS; MULTIVALENCE; Chemical and Material Sciences

Citation Formats

Not Available. Density Functional Theory Simulations Predict New Materials for Magnesium-Ion Batteries (Fact Sheet), NREL Highlights, Science. United States: N. p., 2011. Web. doi:10.2172/1027687.
Not Available. Density Functional Theory Simulations Predict New Materials for Magnesium-Ion Batteries (Fact Sheet), NREL Highlights, Science. United States. doi:10.2172/1027687.
Not Available. Sat . "Density Functional Theory Simulations Predict New Materials for Magnesium-Ion Batteries (Fact Sheet), NREL Highlights, Science". United States. doi:10.2172/1027687. https://www.osti.gov/servlets/purl/1027687.
@article{osti_1027687,
title = {Density Functional Theory Simulations Predict New Materials for Magnesium-Ion Batteries (Fact Sheet), NREL Highlights, Science},
author = {Not Available},
abstractNote = {Multivalence is identified in the light element, B, through structure morphology. Boron sheets exhibit highly versatile valence, and the layered boron materials may hold the promise of a high-energy-density magnesium-ion battery. Practically, boron is superior to previously known multivalence materials, especially transition metal compounds, which are heavy, expensive, and often not benign. Based on density functional theory simulations, researchers at the National Renewable Energy Laboratory (NREL) have predicted a series of stable magnesium borides, MgB{sub x}, with a broad range of stoichiometries, 2 < x < 16, by removing magnesium atoms from MgB{sub 2}. The layered boron structures are preserved through an in-plane topological transformation between the hexagonal lattice domains and the triangular domains. The process can be reversibly switched as the charge transfer changes with Mg insertion/extraction. The mechanism of such a charge-driven transformation originates from the versatile valence state of boron in its planar form. The discovery of these new physical phenomena suggests the design of a high-capacity magnesium-boron battery with theoretical energy density 876 mAh/g and 1550 Wh/L.},
doi = {10.2172/1027687},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Oct 01 00:00:00 EDT 2011},
month = {Sat Oct 01 00:00:00 EDT 2011}
}

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