| 项目编号: | 1351482
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| 项目名称: | CAREER: First-Principles Modeling of Gas Evolution Reactions in Lithium Batteries |
| 作者: | Donald Siegel
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| 承担单位: | University of Michigan Ann Arbor
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| 批准年: | 2013
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| 开始日期: | 2014-06-01
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| 结束日期: | 2019-05-31
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| 资助金额: | USD400000
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| 资助来源: | US-NSF
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| 项目类别: | Standard Grant
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| 国家: | US
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| 语种: | 英语
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| 特色学科分类: | Engineering - Chemical, Bioengineering, Environmental, and Transport Systems
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| 英文关键词: | pi
; reaction
; atomistic computer modeling
; gas evolution reaction
; reaction mechanism
; lithium batteriesthe primary objective
; project
; first-principles modeling
; electrolyte/cathode interface
; modeling electrochemical system
|
| 英文摘要: | PI: Siegel, Donald
Proposal Number: 1351482
Institution: University of Michigan Ann Arbor
Title: CAREER: First-Principles Modeling of Gas Evolution Reactions in Lithium Batteries
The primary objective of this project is to characterize the reaction mechanisms associated with electrolyte decomposition within the cathode of Li-air and Li-ion batteries. These reactions occur at the electrolyte/cathode interface, and have major implications for the safety, longevity, and efficiency of these systems. Nevertheless, they have received relatively little attention compared those occurring on the opposing electrode, i.e., at the electrolyte/anode interface. This bias, coupled with the inherent complexity of the electrolyte/cathode interface, has resulted in limited understanding of cathode-mediated decomposition mechanisms. This project will close this knowledge gap by simulating the electrolyte/cathode interface at the atomic scale, under conditions similar to those found in a realistic battery, using state of the art ab intio molecular dynamics and dispersion-corrected Density Functional Theory simulations, in concert with a design of experiments approach that will isolate individual contributions from the electrode potential, variations in the electrode surface, and the presence of solvated (salt) ions.
In high-capacity Li-air batteries, decomposition of the electrolyte results in the formation of stable compounds (e.g., Li carbonate), which require high overpotentials to recharge and which release CO2 rather than O2. In Li-ion batteries, reactions at the electrolyte-cathode interface can lead to the accumulation of gaseous species such as CO2, H2, etc., which when vented to the atmosphere release highly flammable solvent vapor. By revealing the elementary steps associated with these decomposition processes the PI will facilitate the development of rational strategies to minimize their occurrence, leading to more efficient and safe batteries. The simulations will advance understanding of the interplay between structural, electronic, thermodynamic, and kinetic aspects of protype electrolyte-electrode interfaces. These interfaces are pervasive in electrochemical systems such as fuel cells and photo-electrochemical cells.
In addition, this project will translate research outcomes into energy-themed educational activities for students at the grade school, collegiate, and professional levels. At the grade-school level the PI will engage 7th-8th grade girls by developing a week-long focus group on "Materials for Energy" for the UM Girls in Science and Engineering Summer Camp. At the collegiate level, the PI will extend his existing course, "Atomistic Computer Modeling of Materials," by developing new lectures and laboratory exercises that describe methods for introducing bias potentials into electronic structure calculations, and their importance in modeling electrochemical systems. Finally, at the professional level, a new module on "Battery Safety" will be created and distributed to participants in the PI's short course for practicing automotive engineers, "Introduction to Electrical Energy Storage." The impact of these activities will be assessed annually -- and in selected cases over a multi -year term -- using web-based and social media. |
| 资源类型: | 项目
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| 标识符: | http://119.78.100.158/handle/2HF3EXSE/96649
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| Appears in Collections: | 影响、适应和脆弱性
气候减缓与适应
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| Recommended Citation: | |
Donald Siegel. CAREER: First-Principles Modeling of Gas Evolution Reactions in Lithium Batteries. 2013-01-01.
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