RUI: Understanding how dopant affects preferred proton conduction pathways in perovskite oxides

Mount Holyoke学院的Maria Gomez获得了RUI奖的支持，该研究旨在了解掺杂剂的大小和电子特性如何影响首选质子传导途径。将对掺杂钙钛矿氧化物进行系统的研究。特别是，最小能结合位点、过渡态活化能和过渡态预因子将作为掺杂剂的函数计算。有了相对的位能和前因子，利用邻接矩阵和动力学蒙特卡罗方法可以找到能量和动力学上的优选途径。从分子动力学计算开始在不同的结合位点在优选的传导途径，振动谱将计算。与实验的比较将有助于将光谱特征与OH振动和不同结合位点相关联。最后，将开始研究质子加入到掺杂钙钛矿中如何改变结合能、过渡态和最低能量途径。钙钛矿氧化物中的质子传导在燃料电池技术、湿度传感器和电池中具有潜在的应用前景。从这项研究中获得的知识有望帮助设计高效的质子导电钙钛矿。这个项目对培养未来的科学家有着更广泛的影响，它完全是由美国最古老的女子本科文科学院芒特霍利奥克学院的本科生研究人员进行的。学生参与者将在国家或地区会议上展示他们的本科研究成果，并共同发表论文。

Maria Gomez of Mount Holyoke College is supported by a RUI award for research that aims to understand how dopant size and electronic character affect preferred proton conduction pathways. A systematic study of doped perovskite oxides will be carried out. In particular, minimum energy binding sites, transition state activation energies, and transition state pre-factors will be calculated as a function of dopant. With relative site energies and pre-factors, the energetically and kinetically preferred pathways will be found using adjacency matrices and Kinetic Monte Carlo. From molecular dynamics calculations starting at different binding sites within the preferred conduction pathways, vibrational spectra will be calculated. Comparisons with experiment will help correlate spectral features with OH vibrations and different binding sites. Finally, investigations into how the addition of protons into doped perovskites changes binding energies, transition states, and lowest energy pathways will begin.Proton conduction in perovskite oxides has potential applications in fuel cell technologies, humidity sensors, and batteries. The knowledge gained from this research is expected to aid in designing efficient proton conducting perovskites. This project has a broader impact in the training of future scientists, and is being carried out entirely with undergraduate student researchers at Mount Holyoke College, the oldest continuing undergraduate liberal arts college for women in the United States. The student participants will present their undergraduate research at national or regional meetings, and co-author publications.