Functional materials derived from the schafarzikite mineral framework

如果我们要接近一个既清洁又可持续的能源框架，就需要克服许多固有的问题。尽管正在取得进展，但解决方案很可能将依赖于材料设计的新概念，而不是对现有材料的改进。这一观点提供了拟议研究背后的理论基础：基于初步令人兴奋的发现，我们将扩展我们对一类具有独特结构特征的材料的研究，这些材料从未被充分开发-甚至从未被充分开发。这项研究的重点是一种矿物，Shafarzikite，我们的初步研究旨在引入官能团来提供有用的性质。这一建议源于两个非常令人兴奋的发现：1)我们已经能够将阴离子插入到沙法尔兹石骨架中的通道中；2)我们发现了一种包含低维铁磁性氧化铜骨架的沙法尔兹石材料。第一个发现表明，这种结构可能在能量存储方面做出重要贡献，无论是新的电极材料还是新的电解液。我们的目标是充分描述这些新材料的特性，并筛选它们作为这些领域的先进材料。这个项目，以及可能的后续商业化，将得到与强生马泰公司的合作帮助。第二个研究发现具有学术意义，因为铁磁性氧化物非常罕见。然而，更令人感兴趣的是，低维铜氧化物为高温超导材料提供了基础，这些材料在133K以下超导。然而，所有这些材料都有反铁磁母相，这种反铁磁性很可能在超导机制中起着重要的作用。因此，对这种特殊材料进行化学处理以引入电子传导性是该方案的一个主要目标。我们不知道有任何研究涉及具有固有铁磁基态的铜氧化物材料中的电子传导。具有钙钛矿结构的材料已经得到了广泛的研究，其性能已经在许多领域得到了应用，包括在电化学器件中的电极和电解液。虽然在结构上与钙钛矿非常不同，但将其性质功能化在概念上类似于钙钛矿系统可以实现的：一个位置的阳离子取代可以用于调整另一个位置的功能性质。然而，以前很少有研究关注这种结构。因此，我们将警惕地认识到在方案期间可能出现但未包括在上述具体目标中的其他新特征。工作方案的综合方面将通过对适当的化学目标的预测来提供信息，这些预测是通过与可能的化学成分的稳定性有关的理论计算确定的。

Many inherent problems need to be overcome if we are to approach an energy framework that is both clean and sustainable. Although progress is being made, it is likely that solutions will rely on new concepts in the design of materials rather than improvements to existing materials. This view provides the rationale behind the proposed research: based on preliminary exciting findings, we will extend our studies of a class of materials with unique structural features that have never been fully exploited - nor even fully explored. The research focuses on a mineral, schafarzikite, and our preliminary studies have been directed towards introducing functionality to provide useful properties. This proposal emanates from two highly exciting findings: 1) we have been able to insert anions into channels within the schafarzikite framework; 2) we have discovered a schafarzikite material that contains a low-dimensional copper oxide framework that is ferromagnetic.The first discovery suggests that this structure could make an important contribution to aspects of energy storage, both for new electrode materials and new electrolytes. It is our objective to characterise fully these new materials and screen them for use as advanced materials in these areas. This programme, and possible subsequent commercialisation, will be assisted by a collaboration with Johnson Matthey. The second research finding is of academic interest because ferromagnetic oxides are quite rare. However, added interest attaches to the fact that low dimensional copper oxides provided the basis for the High-Tc superoconducting materials that superconduct at temperatures up to 133 K. However, all these materials have antiferromagnetic parent phases, and this antiferromagnetism is likely to be inportant in the superconductivity mechanism. The chemical manipulation of this particular material to introduce electronic conductivity is therefore a major objective of the programme. We are not aware of any studies that relate to elecronic conduction in copper oxide materials with an inherent ferromagnetic ground state. Materials with the perovskite structure have been studied extensively and their properties have resulted in applications in many areas, including electrodes and electrolytes in electrochemical devices. Although structurally very different from perovskites, functionalising their properties is conceptually similar to that which can be achieved for the perovskite system: cation substitutions at one site can be used to tune the functional properties at the other. However, there has been very little previous research that has focused on this structure. We will therefore be vigilant to recognise other new features that are likely to become apparent during the programme but are not included in the specific targets above.The synthetic aspects of the programme of work will be informed by predictions of suitable chemical targets that have been determined by theoretical calculations relating to the stabilities of possible chemical compositions.