Klie, Robert F.
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2014-12-22
Print Publication Date2015-01-14
Permanent link to this recordhttp://hdl.handle.net/10754/564008
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AbstractWith the increased need for high-rate Li-ion batteries, it has become apparent that new electrode materials with enhanced Li-ion transport should be designed. Interfaces, such as twin boundaries (TBs), offer new opportunities to navigate the ionic transport within nanoscale materials. Here, we demonstrate the effects of TBs on the Li-ion transport properties in single crystalline SnO2 nanowires. It is shown that the TB-assisted lithiation pathways are remarkably different from the previously reported lithiation behavior in SnO2 nanowires without TBs. Our in situ transmission electron microscopy study combined with direct atomic-scale imaging of the initial lithiation stage of the TB-SnO2 nanowires prove that the lithium ions prefer to intercalate in the vicinity of the (101¯) TB, which acts as conduit for lithium-ion diffusion inside the nanowires. The density functional theory modeling shows that it is energetically preferred for lithium ions to accumulate near the TB compared to perfect neighboring lattice area. These findings may lead to the design of new electrode materials that incorporate TBs as efficient lithium pathways, and eventually, the development of next generation rechargeable batteries that surpass the rate performance of the current commercial Li-ion batteries.
SponsorsR.S.-Y. acknowledges the financial support from the National Science Foundation (Awards No. CMMI-1200383 and DMR-1410560) and the American Chemical Society-Petroleum Research Fund (Award No. 51458-ND10). The acquisition of the UIC JEOL JEM-ARM200CF is supported by an MRI-R<SUP>2</SUP> grant from the National Science Foundation (Grant No. DMR-0959470). Support from the UIC Research Resources Center is also acknowledged. Theoretical simulations reported in this publication were supported by the King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Chemical Society (ACS)