DMREF: Collaborative Research: GOALI: Multiscale Design of Zeolite Sites for Precise Catalytic Transformations

DMREF:合作研究:GOALI:用于精确催化转化的沸石位点多尺度设计

基本信息

  • 批准号:
    1922154
  • 负责人:
  • 金额:
    $ 90.09万
  • 依托单位:
  • 依托单位国家:
    美国
  • 项目类别:
    Continuing Grant
  • 财政年份:
    2019
  • 资助国家:
    美国
  • 起止时间:
    2019-10-01 至 2024-09-30
  • 项目状态:
    已结题

项目摘要

Zeolites are a class of crystalline, solid materials that contain pores of the size of molecules, lending to their wide use in applications such as gasoline refining, and cleaning exhaust coming from diesel vehicles. Zeolites are naturally occurring, but technological materials are produced synthetically and at large scale. The properties of a particular zeolite are determined in part by its pore size and shape, and in part by the chemical elements in the material; however, specifics of these relationships are poorly understood. As a result, nominally the same zeolites may show vastly different performance in a given application. The overarching aim of this project is to develop computer models and experimental protocols that increase our ability to precisely locate the positions of elements within the zeolite pores during the zeolite synthesis process. This understanding is expected to lead to materials that have superior performance in current applications, are longer-lasting and more durable, and can perform functions that are not possible today. To achieve these ends, it brings together a team of researchers with expertise in zeolite synthesis and characterization, in experiment and in molecular-scale computer models, and from industrial and academic laboratories. It delivers new modeling protocols and new materials, while simultaneously training students in a diverse, collaborative environment who are well prepared for careers in chemical technologies.The project focuses in particular on crystalline aluminosilicate zeolites. In these materials, aluminum heteroatoms within the zeolite framework are anionic charge centers. Increasing evidence indicates that the relative proximity of these aluminum centers has a significant impact on the ultimate properties of the zeolite, in particular in their function in Bronsted acid catalysis (methanol dehydration) and in redox catalysis (the selective catalytic reduction of NOx). The main hypotheses are cationically charged structure-directing agents (SDAs) present during the synthesis process have a determining effect on the location of those Al atoms within a given zeolite lattice, their effect can be inferred from the interactions between SDAs and the pre-formed, aluminum-substituted zeolite, and the same modeling approach can be used to predict speciation during post-synthetic ion exchange. To test these hypotheses, the project develops classical and first-principles models to predict zeolite compositional phase diagrams for organic SDAs and inorganic cations vs silicon-to-aluminum ratio in a series of zeolite frameworks. These models are validated against experimental observation on laboratory-synthesized zeolites, using both ex situ spectroscopic and chemical characterization as well kinetic evaluations under catalytic conditions, and informed by first-principles and microkinetic modeling predictions of the relationship between Al atom location and properties. The project advances the computational design of zeolite materials in the context of practically significant catalytic reactions in a computation/experiment and academic/industrial collaborative setting.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.
沸石是一类结晶固体材料,含有分子大小的孔隙,使其广泛应用于汽油精炼和柴油车尾气净化等领域。沸石是天然存在的,但技术材料是大规模合成生产的。特定沸石的性质部分取决于其孔径和形状,部分取决于材料中的化学元素;然而,人们对这些关系的具体情况知之甚少。因此,名义上相同的沸石在给定应用中可能表现出截然不同的性能。该项目的总体目标是开发计算机模型和实验方案,以提高我们在沸石合成过程中精确定位沸石孔内元素位置的能力。这种理解预计将导致材料在当前应用中具有卓越的性能,更持久、更耐用,并且能够执行当今不可能的功能。为了实现这些目标,它汇集了来自工业和学术实验室的、在沸石合成和表征、实验和分子级计算机模型方面拥有专业知识的研究人员团队。它提供新的建模协议和新材料,同时在多元化的协作环境中培训学生,为化学技术职业做好充分准备。该项目特别关注结晶铝硅酸盐沸石。在这些材料中,沸石骨架内的铝杂原子是阴离子电荷中心。越来越多的证据表明,这些铝中心的相对接近性对沸石的最终性能具有显着影响,特别是它们在布朗斯台德酸催化(甲醇脱水)和氧化还原催化(选择性催化还原氮氧化物)中的功能。主要假设是合成过程中存在的阳离子带电结构导向剂(SDAs)对给定沸石晶格内的铝原子位置具有决定性影响,其影响可以从 SDA 与预形成分子筛之间的相互作用推断出来。 、铝取代沸石,并且相同的建模方法可用于预测合成后离子交换期间的形态形成。为了测试这些假设,该项目开发了经典和第一原理模型来预测一系列沸石框架中有机 SDA 和无机阳离子与硅铝比的沸石组成相图。这些模型通过对实验室合成沸石的实验观察进行了验证,使用了非原位光谱和化学表征以及催化条件下的动力学评估,并通过第一原理和铝原子位置与性质之间关系的微动力学模型预测提供了信息。该项目在计算/实验和学术/工业协作环境中实际重要的催化反应的背景下推进了沸石材料的计算设计。该奖项反映了 NSF 的法定使命,并通过使用基金会的智力优点和技术进行评估,被认为值得支持。更广泛的影响审查标准。

项目成果

期刊论文数量(2)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
Effects of zeolite framework topology on Cu(I) oxidation and Cu(II) reduction kinetics of NOx selective catalytic reduction with NH3
  • DOI:
    10.1016/j.checat.2023.100726
  • 发表时间:
    2023-09-21
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Deluca,Mykela;Jones,Casey B.;Gounder,Rajamani
  • 通讯作者:
    Gounder,Rajamani
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William Schneider其他文献

Oculomotor Abnormalities in a Sheep (Ovis aries) Model of Huntington's Disease: Towards a Biomarker for Assessing Therapeutic Efficacy.
亨廷顿病绵羊(绵羊)模型中的动眼神经异常:用于评估治疗效果的生物标志物。
  • DOI:
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    0
  • 作者:
    Sebastian McBride;Jan Ober;J. Dylak;William Schneider;A. Morton
  • 通讯作者:
    A. Morton
Effects of a Voluntary Hosting Program for Child Welfare Involved Families
儿童福利家庭自愿收容计划的效果
Identification of bacterial plant pathogens using multilocus polymerase chain reaction/electrospray ionization-mass spectrometry.
使用多位点聚合酶链反应/电喷雾电离质谱法鉴定细菌植物病原体。
  • DOI:
  • 发表时间:
    2008
  • 期刊:
  • 影响因子:
    3.2
  • 作者:
    E. Postnikova;C. Baldwin;C. Whitehouse;A. Sechler;N. Schaad;R. Sampath;V. Harpin;Feng Li;R. Melton;L. Blyn;J. Drader;S. Hofstadler;William Schneider
  • 通讯作者:
    William Schneider
An empirical calibration of the serpentine-water oxygen isotope fractionation at T = 20 to 90 °C
T = 20 至 90 °C 时蛇纹石-水氧同位素分馏的经验校准
  • DOI:
  • 发表时间:
    2023
  • 期刊:
  • 影响因子:
    0
  • 作者:
    M. Scicchitano;Juan;T. Blum;John Valley;P. Kelemen;William O. Nachlas;William Schneider;M. Spicuzza
  • 通讯作者:
    M. Spicuzza

William Schneider的其他文献

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{{ truncateString('William Schneider', 18)}}的其他基金

Collaborative Research: Integrated Measurement and Predictive Modeling of Adsorbate Coverage and Compositional Effects on Catalytic Activity
合作研究:吸附物覆盖率和催化活性的成分影响的综合测量和预测模型
  • 批准号:
    1264798
  • 财政年份:
    2013
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Standard Grant
NSF/DOE Advanced Combustion Engines: Collaborative Research: GOALI: Understanding NOx SCR Mechanism and Activity on Cu/Chabazite Structures throughout the Catalyst Life Cycle
NSF/DOE 先进内燃机:合作研究:GOALI:了解 NOx SCR 机制以及整个催化剂生命周期中铜/菱沸石结构的活性
  • 批准号:
    1258690
  • 财政年份:
    2013
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Continuing Grant
GOALI: Collaborative Research: Understanding Perovskite-Based NO Oxidation Catalysts via Coupled Experimental and Computational Analysis
GOALI:合作研究:通过耦合实验和计算分析了解基于钙钛矿的 NO 氧化催化剂
  • 批准号:
    0967434
  • 财政年份:
    2010
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Standard Grant
Collaborative Research: Predictive Modeling of Adsorbate and Surface Ordering Effects on Catalytic Activity
合作研究:吸附质和表面有序化对催化活性影响的预测模型
  • 批准号:
    0731020
  • 财政年份:
    2007
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Continuing Grant
SGER: Yukon-Kuskokwim Fisheries in Yup'ik Oral History and Place Names
SGER:尤皮克口述历史和地名中的育空-库斯科奎姆渔业
  • 批准号:
    0624057
  • 财政年份:
    2006
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Standard Grant
Workshop Support: Dangerous Ice, Part 2
创意工坊支持:危险的冰,第 2 部分
  • 批准号:
    0517762
  • 财政年份:
    2005
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Standard Grant
Workshop: Dangerous Ice Conditions, (to be Held) March 3, 2004
研讨会:危险的冰况,(将于 2004 年 3 月 3 日举行)
  • 批准号:
    0422068
  • 财政年份:
    2004
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Standard Grant
How Public is Public? Issues and Solutions for Oral History on the Internet
公开到什么程度才是公开?
  • 批准号:
    0213351
  • 财政年份:
    2002
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Standard Grant
Preservation & Access to Alaska Native Recordings
保存
  • 批准号:
    9225136
  • 财政年份:
    1993
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Standard Grant
The History of Eugenics in France
法国优生学的历史
  • 批准号:
    8218520
  • 财政年份:
    1983
  • 资助金额:
    $ 90.09万
  • 项目类别:
    Standard Grant

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