Atomistic Conversion Reaction Mechanism of WO 3 in Secondary Ion Batteries of Li, Na, and Ca
- Department of Mechanical Engineering and Materials Science University of Pittsburgh Pittsburgh PA 15261 USA
- Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland WA 99352 USA
- School of Physical Electronics University of Electronic Science and Technology of China Chengdu 610054 China
- Energy and Environmental Directorate Pacific Northwest National Laboratory Richland WA 99352 USA
- Department of Nuclear Engineering and Radiological Sciences University of Michigan Ann Arbor MI 48109 USA
Abstract Intercalation and conversion are two fundamental chemical processes for battery materials in response to ion insertion. The interplay between these two chemical processes has never been directly seen and understood at atomic scale. Here, using in situ HRTEM, we captured the atomistic conversion reaction processes during Li, Na, Ca insertion into a WO 3 single crystal model electrode. An intercalation step prior to conversion is explicitly revealed at atomic scale for the first time for Li, Na, Ca. Nanoscale diffraction and ab initio molecular dynamic simulations revealed that after intercalation, the inserted ion–oxygen bond formation destabilizes the transition‐metal framework which gradually shrinks, distorts and finally collapses to an amorphous W and M x O (M=Li, Na, Ca) composite structure. This study provides a full atomistic picture of the transition from intercalation to conversion, which is of essential importance for both secondary ion batteries and electrochromic devices.
- Sponsoring Organization:
- USDOE
- Grant/Contract Number:
- AC02-05CH11231; 6951379
- OSTI ID:
- 1400749
- Journal Information:
- Angewandte Chemie, Journal Name: Angewandte Chemie Vol. 128 Journal Issue: 21; ISSN 0044-8249
- Publisher:
- Wiley Blackwell (John Wiley & Sons)Copyright Statement
- Country of Publication:
- Germany
- Language:
- English
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