Novel Catalyst Supports for Water Electrolysis: Experimental and Theoretical Studies

纳米结构的贵金属和贵金属氧化物因其电催化活性而用于质子交换膜（PEM）燃料电池和水电解槽。酸性质子和高电化学电势的组合产生要求催化剂在这些极端腐蚀性环境下保持稳定。因此，贵金属的成本提供了寻找稳定的催化剂载体以使负载最小化同时还增强电催化活性的动力。已知很少有材料在1.8-2.0V下表现出所需的电导率和电化学稳定性。IV族氧化物，特别是SnO 2，已知表现出所需的电化学稳定性以及适度的电子导电性。需要进一步改善其电子传导性以提高电催化活性的效率并使催化剂负载量最小化。该项目将进行基本的实验和理论研究，以确定一类新的不同的SnO 2基材料，这些材料可能表现出改善的电化学和电子性能，用于电解水。该方法将使用第一性原理从头算技术来确定化学稳定的混合金属氧化物，同时还使用高斯方法来确定在所需的电化学电位的母体和掺杂的氧化锡的电化学稳定性。新的化学方法将用于在这些稳定的催化剂载体上产生高表面积Ir 1-xRuxO 2催化剂结构。将通过将高分辨率显微镜结果与逻辑电化学电位和电子电导率测试相关联来研究体和表面微观结构和组成对电化学稳定性和电催化响应的作用。将开发一类新的表现出所需电子传导性和电化学性能的纳米晶体混合金属氧化物催化剂载体，更好地理解潜在的电化学过程以及纳米尺度材料结构和微观结构对电化学稳定性和活性的影响;第三章理论与实验的结合将为新型电解制氢催化剂载体的设计和开发奠定基础水。 更广泛的影响：这项研究将推动用于PEM燃料电池和水电解的电催化混合金属氧化物的科学和技术。拟议的研究将为少数群体妇女和代表性不足群体的个人参加研究活动提供一个极好的机会。通过最近资助的NSF工程研究中心（ERC）与北卡罗来纳州农业和技术大学（NCAT）正在进行的现有合作将进一步帮助招募少数民族个人进入研究生课程。此外，将为当地高中学生开发基于网络的视听电化学工具，他们将被允许参加PI实验室的项目，并在竞争性研讨会上展示他们的工作。

0933141KumtaNano-structured noble metals and noble metal oxides are used in proton exchange membrane (PEM) fuel cells and water electrolyzers for their electro-catalytic activity. The combined generation of acidic protons and the high electrochemical potentials require that the catalysts remain stable under these extremely corrosive environments. The cost of noble metals thus provides the impetus to search for stable catalyst supports to minimize the loading while also enhancing the electrocatalytic activity. Very few materials are known to exhibit the desired electrical conductivity and electrochemical stability at 1.8-2.0V. Group IV oxide particularly, SnO2 is known to exhibit the desired electrochemical stability as well as moderate electronic conductivity. There is a need to further improve its electronic conductivity to enhance the efficiency of the electro-catalytic activity and minimize the catalyst loading. This project will conduct a fundamental experimental and theoretical study to identify a new class of different SnO2 based materials that likely exhibit improved electrochemical and electronic properties for electrolysis of water. The approach will be to use first principles ab initio techniques to determine thermodynamically stable mixed metal oxides while also using the Gaussian methodology to identify the electrochemical stability of the parent and doped tin oxide at the desired electrochemical potentials. Novel chemical approaches will be used to generate high surface area Ir1-xRuxO2 catalyst structures on these stable catalyst supports. The role of bulk and surface microstructure and composition on the electrochemical stability and the electrocatalytic response will be studied by correlating high resolution microscopy results with logical electrochemical potentiometric, and electronic conductivity tests.Intellectual merits: A new class of nano-crystalline mixed metal oxide catalyst supports exhibiting desirable electronic conductivity and electrochemical properties will be developed, and a better understanding of the underlying electrochemical processes and the influence of nano-scale materials structure and microstructure on the electrochemical stability and activity will be generated; 3) The combination of theory and experiments will lay the foundation for the design and development of novel catalyst supports for the generation of carbon free hydrogen using electrolysis of water. Broader impacts: The proposed research will advance the science and technology of mixed metal oxides for electrocatalysis for use in PEM fuel cells and water electrolysis. The proposed studies will offer an excellent opportunity for minority women and individuals from underrepresented groups to participate in the research activity. The on-going existing collaboration with North Carolina Agriculture and Technical University (NCAT) through the recently funded NSF-Engineering Research Center (ERC) will further help to recruit minority individuals into the graduate program. Moreover, web-based audio-visual electrochemistry tools will be developed for local high school students who will be allowed to participate in projects in the PI's laboratory and present their work in a competitive workshop.