Electron-Rich Oxide Surfaces

富电子氧化物表面

• 批准号: 1507812
• 负责人: Michele Pavanello
• 金额: $ 22.5万
• 依托单位: Rutgers University Newark
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-08-01 至 2017-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1507812&HistoricalAwards=false
• 关键词: Electron; Rich; Oxide; Surfaces

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.

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支持。在光伏构成电极材料中。当前研究工作的一种趋势是找到对金属氧化物的廉价修改，以便可以实现复杂材料的特定特性。对于催化行业，该目标尤其重要，在催化行业中，氧化物支撑可能比催化剂便宜的数量级。该项目旨在通过最先进的计算机模拟和成像/光谱技术来启用，旨在为氧化铝氧化铝找到能节能和廉价的修饰，从而改变其电子行为，从而使其变得富含电子。电子丰富度是一种有趣的材料的一般特性，可用于增强催化剂性能以及光伏功能。这项研究是在PI和Co-Pi的监督下培训大学级学生进行的，并得到了一项宣传计划的支持，该计划涉及在夏季培训高中生进行材料建模和来自低收入背景的成像的培训。技术细节：该项目的目标是该项目的目标是为了设计简单的陶瓷工程，以设计电子胶水胶质胶质胶质胶质胶质胶水。基于周期性密度功能理论以及材料合成，成像和光谱法的量子力学计算来实现该目标。具有不同尺寸的氧化铝纳米颗粒被磷和氮掺杂，目的是放置掺杂剂地下，避免了大气中的氧气。在理论方面，高通量计算正在分析氧化铝表面和掺杂剂位置的大量可能配置。