التفاصيل البيبلوغرافية
| العنوان: |
Mechanistic Evaluation of LixOy Formation on δ-MnO2 in Nonaqueous Li-Air Batteries. |
| المؤلفون: |
Liu Z; Department of Mechanical Engineering, Texas A&M University , College Station, Texas 77843, United States., De Jesus LR; Department of Chemistry, Texas A&M University , College Station, Texas 77843, United States., Banerjee S; Department of Chemistry, Texas A&M University , College Station, Texas 77843, United States.; Department of Materials Science and Engineering, Texas A&M University , College Station, Texas 77843, United States., Mukherjee PP; Department of Mechanical Engineering, Texas A&M University , College Station, Texas 77843, United States. |
| المصدر: |
ACS applied materials & interfaces [ACS Appl Mater Interfaces] 2016 Sep 07; Vol. 8 (35), pp. 23028-36. Date of Electronic Publication: 2016 Aug 26. |
| نوع المنشور: |
Journal Article |
| اللغة: |
English |
| بيانات الدورية: |
Publisher: American Chemical Society Country of Publication: United States NLM ID: 101504991 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1944-8252 (Electronic) Linking ISSN: 19448244 NLM ISO Abbreviation: ACS Appl Mater Interfaces Subsets: PubMed not MEDLINE |
| أسماء مطبوعة: |
Original Publication: Washington, D.C. : American Chemical Society |
| مستخلص: |
Transition metal oxides are usually used as catalysts in the air cathode of lithium-air (Li-air) batteries. This study elucidates the mechanistic origin of the oxygen reduction reaction catalyzed by δ-MnO2 monolayers and maps the conditions for Li2O2 growth using a combination of first-principles calculations and mesoscale modeling. The MnO2 monolayer, in the absence of an applied potential, preferentially reacts with a Li atom instead of an O2 molecule to initiate the formation of LiO2. The oxygen reduction products (LiO2, Li2O2, and Li2O molecules) strongly interact with the MnO2 monolayer via the stabilization of Li-O chemical bonds with lattice oxygen atoms. As compared to the disproportionation reaction, direct lithiation reactions are the primary contributors to the stabilization of Li2O2 on the MnO2 monolayer. The energy profiles of (Li2O2)2 and (Li2O)2 nucleation on δ-MnO2 monolayer during the discharge process demonstrate that Li2O2 is the predominant discharge product and that further reduction to Li2O is inhibited by the high overpotential of 1.21 V. Interface structures have been examined to study the interaction between the Li2O2 and MnO2 layers. This study demonstrates that a Li2O2 film can be homogeneously deposited onto δ-MnO2 and that the Li2O2/MnO2 interface acts as an electrical conductor. A mesoscale model, developed based on findings from the first-principles calculations, further shows that Li2O2 is the primary product of electrochemical reactions when the applied potential is smaller than 2.4 V. |
| فهرسة مساهمة: |
Keywords: Li2O2 growth kinetics; disproportionation reaction; first-principles calculation; lithium−air battery cathode; mesoscale modeling; oxygen reduction reaction |
| تواريخ الأحداث: |
Date Created: 20160818 Date Completed: 20180718 Latest Revision: 20180718 |
| رمز التحديث: |
20231215 |
| DOI: |
10.1021/acsami.6b05988 |
| PMID: |
27532334 |
| قاعدة البيانات: |
MEDLINE |
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