Journal
JOURNAL OF MATERIALS RESEARCH
Volume 31, Issue 23, Pages 3657-3665Publisher
CAMBRIDGE UNIV PRESS
DOI: 10.1557/jmr.2016.408
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Funding
- Internal Research and Development Program of Southwest Research Institute(R) (SwRI(R)) [18.R9890]
- Batteries for Advanced Transportation Technologies (BATT) Program at Lawrence Berkeley National Laboratory (LBNL) [DEAC0205CH11231]
- National Science Foundation [DMR-1206795]
- startup funds from the Fulton Schools of Engineering, Arizona State University (ASU)
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1206795] Funding Source: National Science Foundation
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The objective of this investigation was to utilize the first-principles molecular dynamics computational approach to investigate the lithiation characteristics of empty silicon clathrates (Si-46) for applications as potential anode materials in lithium-ion batteries. The energy of formation, volume expansion, and theoretical capacity were computed for empty silicon clathrates as a function of Li. The theoretical results were compared against experimental data of long-term cyclic tests performed on half-cells using electrodes fabricated from Si-46 prepared using a Hofmann-type elimination-oxidation reaction. The comparison revealed that the theoretically predicted capacity (of 791.6 mAh/g) agreed with experimental data (809 mAh/g) that occurred after insertion of 48 Li atoms. The calculations showed that overlithiation beyond 66 Li atoms can cause large volume expansion with a volume strain as high as 120%, which may correlate to experimental observations of decreasing capacities from the maximum at 1030 mAh/g to 553 mA h/g during long-term cycling tests. The finding suggests that overlithiation beyond 66 Li atoms may have caused damage to the cage structure and led to lower reversible capacities.
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