| 查看: 1541 | 回复: 2 | |||
Parker一班木虫 (正式写手)
水牛生态学家
|
[交流]
大牛Gerbrand Ceder最新镁离子电池力作（EES，2015年10月30日） 已有2人参与
|
|
题目：Elucidating the Structure of the Magnesium Aluminum Chloride Complex electrolyte for Magnesium-ion batteries 作者：Pieremanuele Canepa, Saivenkataraman Jayaraman, Lei Cheng, Nav Rajput, William Davidson Richards, Gopalakrishnan Sai Gautam, Larry A Curtiss, Kristin Persson, Gerbrand Ceder  ATH.jpg 摘要：Non-aqueous Mg-ion batteries offer a promising way to overcome safety, costs, and energy density limitations of state-of-the-art Li-ion battery technology. We present a rigorous analysis of the Magnesium Aluminum Chloro Complex (MACC) in THF, one of the few electrolytes that can reversibly plate and strip Mg. We use ab initio calculations and classical molecular dynamics simulations to interrogate the MACC electrolyte composition with the goal of addressing two urgent questions that have puzzled battery researchers: i) the functional species of the electrolyte, and ii) the complex equilibria regulating the MACC speciation after prolonged electrochemical cycling, a process termed as conditioning, and after prolonged inactivity, a process called aging. A general computational strategy to untangle the complex structure of electrolytes, ionic liquids and other liquid media is presented. The analysis of formation energies and grand-potential phase diagrams of Mg-Al-Cl-THF suggests that the MACC electrolyte bears a simple chemical structure with few simple constituents, namely the electro-active species MgCl+ and AlCl4- in equilibrium with MgCl2 and AlCl3. Knowledge of the stable species of the MACC electrolyte allows us to determine the most important equilibria occurring during electrochemical cycling. We observe that Al deposition is always preferred to Mg deposition, explaining why freshly synthesized MACC cannot operate and needs to undergo preparatory conditioning. Similarly, we suggest that aluminum displacement and depletion from the solution upon electrolyte resting (along with continuous MgCl2 regeneration) represents one of the causes of electrolyte aging. Finally, we compute the NMR shifts from shielding tensors of selected molecules and ions providing fingerprints to guide future experimental investigations.  Mg.jpg  Mg2.jpg |
回复此楼» 本帖附件资源列表
-
欢迎监督和反馈：小木虫仅提供交流平台，不对该内容负责。
本内容由用户自主发布，如果其内容涉及到知识产权问题，其责任在于用户本人，如对版权有异议，请联系邮箱：xiaomuchong@tal.com - 附件 1 : Ceder_EES_2015.pdf
2015-10-29 05:22:42, 2.17 M
» 猜你喜欢
Renlab@monash全奖博士机会，最后三天！
已经有0人回复
-
今年面上没有消息，想来是没了，散个金攒攒人品，为明年祈福
已经有698人回复
-
物理化学论文润色/翻译怎么收费?
已经有82人回复
-
合肥工业大学854仪器技术综合专业课考研
已经有0人回复
-
27年电化学博士毕业，想找海外QS前50的高校读博后求推荐
已经有3人回复
-
27年电池/材料类博士申请
已经有2人回复
-
2027年博士申请或转博科研助理 求推荐
已经有1人回复
-
请问谁有2025最新影响因子Excel表？金币求助！
已经有53人回复
-
氯化钠与有机磺酸分离
已经有0人回复
pengtao1203
至尊木虫 (知名作家)
Walker
- ECEPI: 1
- 应助: 84 (初中生)
- 贵宾: 2.1
- 金币: 38151.3
- 散金: 9004
- 红花: 112
- 沙发: 23
- 帖子: 7703
- 在线: 2166.6小时
- 虫号: 2631195
- 注册: 2013-09-03
- 性别: GG
- 专业: 电化学
2楼2015-10-31 11:26:07
| 感谢分享 |
3楼2016-04-10 16:44:19
