Electron-Rich Oxide Surfaces

非技术描述：从催化到光伏，金属氧化物表面是材料设计的常见元素。在催化中，金属氧化物被用作催化剂的载体。在光伏电池中，它们构成电极材料。目前研究工作的一个趋势是寻找廉价的金属氧化物改性，以实现复杂材料的特定性能。这一目标对于催化剂行业来说尤为重要，因为在催化行业中，氧化物载体比催化剂便宜几个数量级。通过最先进的计算机模拟和成像/光谱技术，该项目旨在寻找节能和廉价的氧化铝修改，可以改变其电子行为，使其成为富电子。电子丰度是材料的一个有趣的普遍特性，可以用来提高催化剂性能和光伏功能。该研究是在PI和co-PI的监督下通过培训大学水平的学生来进行的，它得到了一个扩展项目的支持，该项目包括在夏季对低收入背景的高中生进行材料建模和成像培训。技术细节：该项目的目标是设计简单的陶瓷工程工艺来制造富电子的γ氧化铝表面。这个目标是通过基于周期密度泛函理论的量子力学计算和材料合成、成像和光谱学来实现的。不同尺寸的氧化铝纳米颗粒被磷和氮掺杂，目的是将掺杂物放置在地下，不受大气氧气的影响。在理论方面，高通量计算分析了大量氧化铝表面的可能构型和掺杂剂的位置。

NON-TECHNICAL DESCRIPTION: From catalysis to photovoltaics, metal oxide surfaces are commonplace elements of materials design. In catalysis, metal oxides are employed as supports for catalysts. In photovoltaics, they constitute electrode materials. A trend in current research efforts is to find inexpensive modifications to metal oxides so that specific properties of the complex material can be achieved. This goal is particularly important for the catalysis industry, in which the oxide support can be orders of magnitude less expensive than the catalyst. Enabled by state-of-the-art computer simulations and imaging/spectroscopy techniques, this project aims at finding energy-efficient and inexpensive modifications to aluminum oxide that can alter its electronic behavior allowing it to become electron rich. Electron richness is an interesting general property of materials which can be used to boost catalyst performance as well as photovoltaic function. The research is carried out by training university-level students under the supervision of the PI and co-PI, and it is supported by an outreach program involving training high school students in materials modeling and imaging from low-income backgrounds during the summer.TECHNICAL DETAILS: The goal of the project is to devise simple ceramic engineering processes to fabricate electron-rich gamma alumina surfaces. The goal is pursued in tandem by quantum-mechanical calculations based on periodic density functional theory and by materials synthesis, imaging, and spectroscopy. Alumina nanoparticles of different sizes are being doped with phosphorus and nitrogen with the aim of placing the dopant subsurface, sheltered from atmospheric oxygen. On the theory side, high-throughput calculations are analyzing a large number of possible configurations of the alumina surface and dopant location.