Astrocatalysis: In Operando Studies Of Catalysis And Photocatalysis Of Space-abundant Transition Metals

天体催化：空间丰富的过渡金属的催化和光催化的操作研究

• 批准号: EP/W023024/1
• 负责人: Martin McCoustra
• 金额: $ 114.83万
• 依托单位: Heriot-Watt University
• 依托单位国家: 英国
• 项目类别: Research Grant
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=EP%2FW023024%2F1
• 关键词: Astrocatalysis; Operando; Studies; Catalysis; Photocatalysis

Catalysis is crucially important. It feeds us, clothes us and ensures that we are healthy. Fundamentally, catalytic processes in space may even be responsible for our very existence by generating the rich chemical environment from which chemistry evolved into biology. While we understand much of the early chemistry that occurs in cold and dark regions in space before stars and planets form and the important role of icy dust in those regions (and can observe it today in remote stars scrutinised by advanced telescopes designed to see molecules), our understanding of the true catalytic role of dust and the possibility of common catalytic chemistries employed terrestrially such a Haber-Bosch and Fischer-Tropsch is very limited.Catalysis is a key enabler in chemical synthesis and the UK, through Johnson-Matthey and others, is a leading global provider of catalytic materials and technologies. Recently, we have seen moves to more closely integrate study of fundamental catalytic processes with operational catalysis as a means of more insightful development of catalysts and catalysis. Innovation in catalysis research has increasingly focussed on (1) single atom (SA) and nano-cluster (NC) catalysts; (2) experimental investigations under catalytic operating conditions (in operando); and (3) integration of experimental data with multi-scale computational chemistry and chemical engineering coupled with artificial intelligence methods to leverage in operando simulation and discovery in catalysis. In addition, issues of sustainability are being addressed by the drive to employ Earth-abundant materials as catalysts. In considering catalytic and photocatalytic processes that might occur in space, this modern approach to catalysis has immense potential to enhance our understanding of chemical synthesis in space environments. As such, we seek to employ this approach in developing astrocatalysis; studies of catalytic processes using space-abundant materials under relevant astrophysical conditions.The UK Leadership in catalysis is recognised by EPSRC, by inclusion in its portfolio, grants currently worth £240M. A significant fraction of this investment is associated with the EPSRC-supported National Catalysis Hub based at Harwell that has enhanced UK leadership in catalysis. This programme will enhance that portfolio and develop that leadership in new directions by uniquely integrating fundamental experiments and theoretical calculations aimed at understanding heterogeneous synthesis of small organics from simple precursors as demonstrated to occur in space environments. These chemistries will use SA and NC approaches to explore Haber-Bosch and Fischer-Tropsch processes as might occur in such environments. Such studies will fundamentally inform on processes that consume at least 5% of global energy production and where tiny tweaks in the chemistry can see a significant reduction in global CO2 emissions. We will explore the role of catalysis and photocatalysis in relevant astrophysical environments in operando using space abundant transition metal (TM; Fe, Ni, Cr, and Co) single atom (SA) and nano-cluster (NC) catalysts. We will extend the known organic chemistry coupling carbon, oxygen and nitrogen and reveal aspects of the less studied, but biologically crucial, sulfur and phosphorus chemistries, under experimental conditions that reflect a variety of interstellar environments, such as Stellar Nebulae (SN), Proto-planetary Disks (PPDs) and Proto-planetary atmospheres (PPs). This work will uniquely combine experimental and computational studies to address fundamental questions of chemical evolution in space in order to improve and innovate on astrochemical and astrophysical evolutionary models from a catalysis perspective; and to deepen our understanding of practical catalysis on Earth.

催化剂至关重要。它给我们食物，给我们衣服，并确保我们健康。从根本上说，太空中的催化过程甚至可能是我们存在的原因，因为它产生了丰富的化学环境，化学从这个环境演变成了生物学。虽然我们了解了在恒星和行星形成之前在太空寒冷和黑暗区域发生的许多早期化学反应以及冰尘在这些区域的重要作用，（今天，我们可以在遥远的恒星中观察到它，这些恒星被设计用来观察分子的先进望远镜仔细观察），我们对尘埃的真正催化作用的理解，以及在陆地上使用普通催化化学物质的可能性，如哈伯-博世和菲舍尔，催化剂是化学合成的关键推动者，英国通过Johnson-Matthey和其他公司，成为全球领先的催化材料和技术供应商。最近，我们已经看到了将基础催化过程的研究与操作催化更紧密地结合起来的举措，作为催化剂和催化的更有见地的发展的一种手段。催化研究的创新越来越多地集中在（1）单原子（SA）和纳米簇（NC）催化剂;（2）在催化操作条件下的实验研究（在操作中）;（3）将实验数据与多尺度计算化学和化学工程结合起来，再加上人工智能方法，以利用催化的操作模拟和发现。此外，可持续性问题正在通过推动利用地球上丰富的材料作为催化剂来解决。在考虑可能发生在太空中的催化和光催化过程时，这种现代催化方法具有巨大的潜力，可以提高我们对太空环境中化学合成的理解。因此，我们寻求采用这种方法来开发天体催化;在相关天体物理条件下使用空间丰富的材料进行催化过程的研究。英国在催化方面的领导地位得到EPSRC的认可，通过纳入其投资组合，目前价值2.4亿英镑的赠款。这项投资的很大一部分与EPSRC支持的位于Harwell的国家催化中心有关，该中心增强了英国在催化方面的领导地位。该方案将通过独特地整合基础实验和理论计算，以了解在空间环境中发生的由简单前体进行的小有机物的多相合成，加强这一组合，并在新的方向上发展这一领导地位。这些化学品将使用SA和NC方法来探索哈伯-博世和费-托过程，因为可能会发生在这样的环境中。这些研究将从根本上为消耗至少5%全球能源生产的过程提供信息，并且在化学中的微小调整可以显着减少全球二氧化碳排放。我们将探索在操作中使用空间丰富的过渡金属（TM; Fe，Ni，Cr和Co）单原子（SA）和纳米簇（NC）催化剂在相关天体物理环境中的催化作用。我们将扩展已知的有机化学耦合碳，氧和氮，并揭示较少研究的方面，但生物学上至关重要的硫和磷化学，在实验条件下，反映了各种星际环境，如恒星星云（SN），原行星星云（PPD）和原行星大气层（PP）。这项工作将独特地将联合收割机实验和计算研究结合起来，解决空间化学演化的基本问题，以便从催化的角度改进和创新天体化学和天体物理演化模型;并加深我们对地球上实际催化的理解。

项目成果

Single-atom catalysis in space: Computational exploration of Fischer-Tropsch reactions in astrophysical environments

太空中的单原子催化：天体物理环境中费托反应的计算探索

• DOI: 10.1051/0004-6361/202347877
• 发表时间: 2023
• 期刊: Astronomy & Astrophysics
• 影响因子: 6.5
• 作者: Pareras G

Single-atom catalysis in space: Computational exploration of Fischer Tropsch reactions in astrophysical environments

太空中的单原子催化：天体物理环境中费托反应的计算探索

• DOI: 10.48550/arxiv.2312.06416
• 发表时间: 2023
• 作者: Pareras G