Electron-Rich Oxide Surfaces

富电子氧化物表面

• 批准号: 1742807
• 负责人: Michele Pavanello
• 金额: $ 47.67万
• 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: 2017
• 资助国家: 美国
• 起止时间: 2017-08-15 至 2022-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1742807&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. Metal oxides can be used 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 obtained. This strategy is particularly relevant to the catalysis industry, in which the oxide support can be orders of magnitude less expensive than the catalyst. Enabled by state-of-the-art, high-throughput computer simulations and imaging/spectroscopy techniques, this project aims at finding energy-efficient and inexpensive modifications to oxides that can alter their electronic behavior to become electron rich. Electron richness is an interesting property of materials which can be used to boost catalyst performance as well as photovoltaic function. Research is carried out by training graduate and undergraduate students under the supervision of the PI and co-PI. Graduates typically find employment in the New Jersey chemical industry. This project contributes to a summer outreach program that trains high school students from low-income backgrounds in materials modeling and imaging. TECHNICAL DETAILS: The goal of the project is to devise simplified ceramic engineering processes to fabricate electron-rich gamma aluminum oxide (alumina) and titanium oxide (titania) surfaces. The goal is to achieve a high-level, atomistic understanding of dopants' local environment and stability when it is surrounded by an environment as complex as a partially hydrated oxide surface. Scientific investigations will involve a combination of quantum-mechanical calculations based on periodic density functional theory and materials synthesis, imaging, and spectroscopy. Alumina and titania nanoparticles of different sizes are being doped with phosphorus and nitrogen with the aim of placing the dopant in subsurface sites. In this way, interaction with atmospheric oxygen is inhibited. The combination of homogenous vs. surface-only doping and varying nanoparticle size are providing a clearer picture of the role of the bulk on the persistence of surface states and surface electron richness. On the theory side, high-throughput calculations are analyzing a large number of possible configurations of the alumina and titania surfaces, dopant location, and hydration level.

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。金属氧化物可用作催化剂的支撑。在光伏构成电极材料中。当前研究工作的趋势是发现对金属氧化物的廉价修改，以便可以获得复杂材料的特定特性。该策略尤其与催化行业有关，在催化行业中，氧化物的支持可能比催化剂便宜。该项目旨在通过最先进的，高通量的计算机模拟和成像/光谱技术启用，旨在为氧化物寻找能够改变其电子行为以变得富含电子的氧化物的能节能和廉价的修饰。电子丰富度是材料的有趣特性，可用于提高催化剂性能以及光伏功能。在PI和Co-Pi的监督下，通过培训研究生和本科生进行研究。毕业生通常在新泽西化学工业中找到工作。该项目为夏季推广计划做出了贡献，该计划训练来自材料建模和成像的低收入背景的高中生。 技术细节：该项目的目的是设计简化的陶瓷工程工艺，以制造富含电子的伽玛氧化铝（氧化铝）和氧化钛（Titania）表面。目的是在被像部分水合的氧化物表面一样复杂的环境包围时，对掺杂剂的局部环境和稳定性获得高水平的原子理解。科学研究将涉及基于周期密度功能理论和材料合成，成像和光谱法的量子力学计算的组合。具有不同大小的氧化铝和钛纳米颗粒被磷和氮掺杂，目的是将掺杂剂放在地下位点。这样，抑制与大气氧的相互作用。同质与仅表面掺杂和不同纳米颗粒大小的组合提供了更清晰的描述，即大量在表面状态和表面电子丰富度持续性方面的作用。在理论方面，高通量计算正在分析大量氧化铝和二氧化钛表面，掺杂剂位置和水合水平的构型。

项目成果

Microwave-Enabled Incorporation of Single Atomic Cu Catalytic Sites in Holey Graphene: Unifying Structural Requirements of a Carbon Matrix for Simultaneous Achievement of High Activity and Long-Term Durability

• DOI: 10.1021/acsaem.0c00704
• 发表时间: 2020-08
• 期刊: ACS Applied Energy Materials
• 影响因子: 6.4
• 作者: Qingdong Li;Hongbin Yang;J. Ouyang;M. Solovyev;Nicole Lahanas;C. Flach;R. Mendelsohn;E. Garfunkel-E.-Ga

Models of Surface Morphology and Electronic Structure of Indium Oxide and Indium Tin Oxide for Several Surface Hydroxylation Levels

几种表面羟基化水平下氧化铟和氧化铟锡的表面形貌和电子结构模型

• DOI: 10.1021/acs.jpcc.7b10267
• 发表时间: 2017
• 期刊: The Journal of Physical Chemistry C
• 作者: Harrell, Jaren;Acikgoz, Muhammed;Lieber Sasson, Hela;Visoly-Fisher, Iris;Genova, Alessandro;Pavanello, Michele
• 通讯作者: Pavanello, Michele

Combined Effect of Porosity and Surface Chemistry on the Electrochemical Reduction of Oxygen on Cellular Vitreous Carbon Foam Catalyst

• DOI: 10.1021/acscatal.7b01977
• 发表时间: 2017-11-01
• 期刊: ACS CATALYSIS
• 影响因子: 12.9
• 作者: Encalada, Jimmy;Savaram, Keerthi;Bandosz, Teresa J.
• 通讯作者: Bandosz, Teresa J.