Energy and the Physical Sciences: Advanced materials for thermo-chemical oxygen storage and production

能源和物理科学：用于热化学储氧和生产的先进材料

• 批准号: EP/K030132/1
• 负责人: Stuart Scott
• 金额: $ 83.38万
• 依托单位: University of Cambridge
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2013
• 资助国家: 英国
• 起止时间: 2013 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FK030132%2F1
• 关键词: Energy; Physical; Sciences; Advanced; materials

In this proposal we intend to take a novel approach to problems involving reaction and/or separation. We adopt the ideas of high temperature chemical looping and apply them at intermediate temperature by developing and investigating new, advanced materials capable of acting as solid state oxygen carriers. This approach would be applicable to a wide range of processes; here we intend to begin by demonstrating its validity through autothermal reforming of oxygenates and oxygen production. More advanced materials open up new areas of application owing to the ability to tailor their chemistry and structure to change both the thermodynamics and kinetics of oxygen transfer. We will also work across many scales to link the fundamental chemistry of the materials to their oxygen transfer characteristics, facilitating a rational approach to materials design. This feedback between the fundamental chemistry and the process engineering is a unique feature of this proposal. Simple metal oxides and mixtures, and mixed metal oxide anion conducting materials, e.g. LSCF (a perovskite) and lanthanum-nickelates/cobaltates (a Ruddlesdon Popper structure), will be examined to determine their usefulness in oxygen donor/chemical looping processes. The latter materials offer a starting point for material design since they are amenable to substitution with other cations allowing the chemical potential of their oxygen sources/sinks to be tuned. In parallel we will also screen, making use of energetics available from publicly available data bases and via targeted first principles using DFT calculations, for novel materials suitable for reforming and oxygen production processes.

在这个建议中，我们打算采用一种新的方法来解决涉及反应和/或分离的问题。我们采用高温化学环的思想，并通过开发和研究能够作为固态氧载体的新型先进材料，将其应用于中温。这种方法将适用于范围广泛的过程；在这里，我们打算通过氧化物的自热重整和氧气生产来证明其有效性。由于能够调整其化学和结构以改变氧转移的热力学和动力学，更先进的材料开辟了新的应用领域。我们还将跨越多个尺度，将材料的基本化学性质与其氧转移特性联系起来，促进材料设计的合理方法。基础化学和过程工程之间的反馈是本提案的独特之处。将检查简单金属氧化物和混合物以及混合金属氧化物阴离子导电材料，例如LSCF（钙钛矿）和镧-镍酸盐/钴酸盐（Ruddlesdon Popper结构），以确定它们在供氧/化学环制过程中的用途。后一种材料为材料设计提供了一个起点，因为它们易于与其他阳离子取代，从而允许调整其氧源/汇的化学势。与此同时，我们还将利用公共数据库中的能量学，并通过使用DFT计算的目标第一原理，筛选适合重整和氧气生产过程的新材料。

项目成果

Ion Dynamics and CO2 Absorption Properties of Nb-, Ta-, and Y-Doped Li2ZrO3 Studied by Solid-State NMR, Thermogravimetry, and First-Principles Calculations

通过固态核磁共振、热重分析和第一原理计算研究 Nb、Ta 和 Y 掺杂 Li2ZrO3 的离子动力学和 CO2 吸收性能

• DOI: 10.17863/cam.22003
• 发表时间: 2017
• 作者: Dunstan M

Chemical looping epoxidation

• DOI: 10.1016/j.jcat.2017.12.030
• 发表时间: 2018-03-01
• 期刊: JOURNAL OF CATALYSIS
• 影响因子: 7.3
• 作者: Chan, Martin S. C.;Marek, Ewa;Dennis, J. S.
• 通讯作者: Dennis, J. S.

Theoretical and experimental screening methods for functional materials design

功能材料设计的理论与实验筛选方法

• DOI: 10.1107/s2053273317094967
• 发表时间: 2017
• 期刊: Acta Crystallographica Section A Foundations and Advances
• 作者: Dunstan M

Screening and Characterization of Ternary Oxides for High-Temperature Carbon Capture

• DOI: 10.1021/acs.chemmater.7b04679
• 发表时间: 2018-03
• 期刊: Chemistry of Materials
• 影响因子: 8.6
• 作者: M. Gaultois;Matthew T. Dunstan;A. Bateson;M. C. Chan;C. Grey