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，以便获得复杂材料的特定性质。这一策略尤其适用于催化剂行业，因为氧化物载体比催化剂便宜几个数量级。通过最先进的、高通量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物修改，可以改变它们的电子行为，成为富电子。电子丰度是材料的一个有趣的特性，可以用来提高催化剂性能和光伏功能。研究是在PI和副PI的监督下，由培训研究生和本科生进行的。毕业生通常会在新泽西州的化工行业找到工作。该项目有助于暑期拓展计划，培训来自低收入背景的高中生在材料建模和成像。技术细节：该项目的目标是设计简化的陶瓷工程工艺，以制造富电子的γ氧化铝（氧化铝）和氧化钛（二氧化钛）表面。目标是对掺杂剂的局部环境和稳定性进行高层次的原子性理解，当掺杂剂被像部分水合氧化物表面这样复杂的环境所包围时。科学研究将涉及基于周期性密度泛函理论和材料合成、成像和光谱学的量子力学计算的结合。在不同尺寸的氧化铝和二氧化钛纳米颗粒中掺杂磷和氮，目的是将掺杂剂放置在地下位置。通过这种方式，抑制了与大气氧的相互作用。均相掺杂与表面掺杂的结合，以及不同纳米颗粒尺寸的结合，提供了一个更清晰的图像，表明体在表面状态持久性和表面电子丰富度方面的作用。在理论方面，高通量计算分析了大量氧化铝和二氧化钛表面的可能构型、掺杂剂位置和水化水平。

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

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.

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