从第一原则来预测氧化还原流电池的电压
1Department of Physics, and Materials Science and Engineering Program, Binghamton University, Binghamton, NY 13902, United States of America.
概括
研究人员使用先进的计算方法准确预测氧还原流电池 (VRFB) 电压,这对于大规模可再生能源储存至关重要. 这项研究增强了未来的电池开发和增材选.
科学领域:
- 电化学 电化学 电化学
- 材料科学 材料科学 材料科学
- 计算化学计算化学
背景情况:
- 全球日益增长的能源需求需要高效的大规模储能解决方案.
- 可再生能源需要可靠和可扩展的储能技术.
- 氧化还原流电池 (VRFB) 对电网规模的能源存储具有前景.
研究的目的:
- 为了准确计算氧化还原流电池 (VRFB) 的电压.
- 开发和验证用于电池电解质建模的先进计算技术.
- 评估初始分子动力学 (AIMD) 对于VRFB电压预测的适用性.
主要方法:
- 密度函数理论 (DFT) 用于创建用于初始电压计算的集群模型.
- 使用ab initio分子动力学 (AIMD) 准确建模液体电解质的动力学和相互作用.
- 系统的度和密度进行了调整,以精确匹配实验条件.
主要成果:
- 根据AIMD的计算,VRFB电压为1.23V.
- 计算的电压与1.26V的实验值非常一致.
- 这项研究证明了AIMD在捕获电解质行为的有效性,这对于电压预测至关重要.
结论:
- AIMD提供了一种可靠的方法来准确计算VRFB电压.
- 开发的AIMD技术可以加速对新型电池技术的研究.
- 这种方法作为一个有价值的选工具,用于电池添加剂,以提高性能.
相关概念视频
Electrolysis
26.4K
In a galvanic cell, the electrical work is done by a redox system on its surroundings as electrons produced by the spontaneous redox reactions are transferred through an external circuit. Alternatively, an external circuit does work on a redox system by imposing a voltage sufficient to drive an otherwise nonspontaneous reaction in a process known as electrolysis. For instance, recharging a battery involves the use of an external power source to drive the spontaneous (discharge) cell reaction in...
26.4K
Voltaic/Galvanic Cells
57.3K
Spontaneous Chemical Reactions
Spontaneous redox reactions occur abundantly in nature. The chemical reaction occurring in a disposable AA battery powering our remote controls is one such example of a spontaneous redox reaction. Another example is the immersion of coiled copper wire into an aqueous silver nitrate solution. The reaction shows a gradual, visually impressive color change from colorless to bright blue and the formation of a grey precipitate on the copper wire. In this experiment,...
Spontaneous redox reactions occur abundantly in nature. The chemical reaction occurring in a disposable AA battery powering our remote controls is one such example of a spontaneous redox reaction. Another example is the immersion of coiled copper wire into an aqueous silver nitrate solution. The reaction shows a gradual, visually impressive color change from colorless to bright blue and the formation of a grey precipitate on the copper wire. In this experiment,...
57.3K
Voltammetry: Factors Affecting Measurements
157
A current produced due to the redox reactions of the analyte at the working and auxiliary electrodes is called a faradaic current. The reaction can be divided into two types. The current generated due to the reduction of the analyte is called cathodic current, and it carries a positive charge. In contrast, the current produced by analyte oxidation is known as an anodic current, and it has a negative charge. The applied potential at the working electrode determines the faradaic current flow, and...
157
Voltammetry: Overview
1.7K
Voltammetry is an electroanalytical technique in which the current flowing through an electrochemical cell is measured as a function of applied potential, typically under conditions of concentration polarization. The technique provides valuable information about redox-active species, and the current response is plotted as a voltammogram.
A voltammetric cell uses three electrodes: a working electrode, a reference electrode, and an auxiliary electrode. The redox reactions occur in the working...
A voltammetric cell uses three electrodes: a working electrode, a reference electrode, and an auxiliary electrode. The redox reactions occur in the working...
1.7K
Standard Electrode Potentials
43.9K
On comparing the reactivity of silver and lead, it is observed that the two ionic species, Ag+ (aq) and Pb2+ (aq), show a difference in their redox reactivity towards copper: the silver ion undergoes spontaneous reduction, while the lead ion does not. This relative redox activity can be easily quantified in electrochemical cells by a property called cell potential. This property is commonly known as cell voltage in electrochemistry, and it is a measure of the energy which accompanies the charge...
43.9K
Voltammograms: Overview
207
Voltammograms are current plots as a function of applied potential, offering insights into electrochemical systems. The shape of a voltammogram depends on how the current is measured and whether convection (heat transfer by fluid movement) is present or absent.
Shapes of Voltammograms
Shapes of Voltammograms
207


