作为Li-CO2电池中的阴极催化剂的Mo2的解反应机制
Chao Yang1, Kunkun Guo1, Dingwang Yuan1
1College of Materials Science and Engineering, Hunan University, Changsha 410082, People's Republic of China.
Journal of the American Chemical Society
|March 27, 2020
概括
碳化 (Mo2C) 稳定了氧化,防止了碳酸在Li-CO2电池中的形成. 这项研究优化了正极催化剂以提高电池性能.
科学领域:
- 材料科学
- 电化学
- 计算化学
背景情况:
- 二氧化碳电池具有高能量密度,但面临着阴极催化剂稳定性和反应产品控制方面的挑战.
- 了解阴极反应机制对于开发高效且持久的二氧化碳电池系统至关重要.
研究的目的:
- 研究碳化物 (Mo2C) 作为Li-CO2电池中的阴极催化剂的反应机制.
- 理论上确定首选的放电产品,并评估充电和放电过程中的催化活性.
主要方法:
- 第一个原理密度函数理论 (DFT) 的计算.
- 对中间物种的吉布斯自由能量变化的系统研究.
- 贝德电荷分析以研究表面电荷分布.
- 电化学自由能图的计算以确定超电位.
主要成果:
- 证明Li2C2O4可以作为最终排放产品稳定,抑制Li2CO3的形成.
- 在Li2C2O4和Mo2C表面之间确定了电子转移,影响了催化活性.
- 对放电和充电过程的催化活动进行评估,确定过度潜力.
结论:
- 通过控制排放产品的形成,Mo2C在二氧化碳电池中表现为具有希望的阴极催化剂.
- 这项研究提供了对先进的二氧化碳电池的电化学过程和催化剂设计的见解.
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