Gas-Phase Synthesis of Hydrocyanic Acid through Oxidation of N2

This project aims at revisiting the synthesis of hydrocyanic acid on an industrial scale to address two main challenges:
1. Sustainability/CO2-footprint: The current synthetic pathway starts with activating nitrogen from air via the Haber-Bosch-process and converting it in a series of chemical conversion steps to hydrocyanic acid. In synthesizing ammonia, much H2 is required, which is the reagent that accounts for the greatest carbon-footprint in chemical industry. However, this hydrogen is not required in the final product, but it is converted to water in the subsequent steps. We therefore propose to create a novel, more sustainable process option for the synthesis of hydrocyanic acid that likely involves activation of nitrogen from the air through oxidation rather than with hydrogen. As this will be a heterogeneously catalyzed gas-phase process, continuous processing is the only reasonable mode of operation - and a gas-phase flow-chemistry process will be required to carry out R&D on this topic.
2. Distributed manufacturing: HCN is one of the most hazardous and toxic compenents that is handled in the chemical industry at large scale. Therefore, in big "Verbund" sites hydrocyanic acid is produced in one plant and directly transported to the next plant via pipelines, where it is consumed. However, transportation on roads or rivers to other sites is undesired and almost impossible. Therefore, it is simply not available at smaller sites without a designated world-scale hydrocyanic acid plant, limiting the range of synthetic options at the smaller site and the flexibility of planning production within a company. It would be attractive to come up with a flow chemical process that can be operated at smaller sites produces just the required (small) amount. A continuous (flow chemistry) process would be of advantage from a safety perspective (in-situ generation) and because of the specific investment in setting up the plant (in Euros per ton and year).
In its conception phase, this project will be holistically assess various processing alternatives based on sustainability and techno-economical aspects. It will require chemical engineering skills to operate gas-phase processes in a safe way. We expect a large fraction of the experimental work to deal with heterogeneous catalysis as this determines yield and selectivity of the process.

Academic impact:
Recent advances in data science and digital technology have a disruptive effect on the way synthetic chemistry is practiced. Competence in computing and data analysis has become increasingly important in preparing chemistry students for careers in industry and academic research.

The CDT cohort will receive interdisciplinary training in an excellent research environment, supported by state-of-the-art bespoke facilities, in areas that are currently under-represented in UK Chemistry graduate programmes. The CDT assembles a team of 74 Academics across several disciplines (Chemistry, Chemical Engineering, Bioengineering, Maths and Computing, and pharmaceutical manufacturing sciences), further supported by 16 industrial stakeholders, to deliver the interdisciplinary training necessary to transform synthetic chemistry into a data-centric science, including: the latest developments in lab automation, the use of new reaction platforms, greater incorporation of in-situ analytics to build an understanding of the fundamental reaction pathways, as well as scaling-up for manufacturing.

All of the research data generated by the CDT will be captured (by the use of a common Electronic Lab Notebook) and made openly accessible after an embargo period. Over time, this will provide a valuable resource for the future development of synthetic chemistry.

Industrial and Economic Impact:
Synthetic chemistry is a critical scientific discipline that underpins the UK's manufacturing industry. The Chemicals and Pharmaceutical industries are projected to generate a demand for up to 77,000 graduate recruits between 2015-2025. As the manufacturing industry becomes more digitised (Industry 4.0), training needs to evolve to deliver a new generation of highly-skilled workers to protect the manufacturing sector in the UK. By expanding the traditional skill sets of a synthetic chemist, we will produce highly-qualified personnel who are more resilient to future challenges. This CDT will produce synthetic chemists with skills in automation and data-management skills that are highly prized by employers, which will maintain the UK's world-leading expertise and competitiveness and encourage inward investment.

This CDT will improve the job-readiness of our graduate students, by embedding industrial partners in our training programme, including the delivery of training material, lecture courses, case studies, and offers of industrial placements. Students will be able to exercise their broadened fundamental knowledge to a wide range of applied and industrial problems and enhance their job prospects.

Societal:
The World's population was estimated to be 7.4 billion in August 2016; the UN estimated that it will further increase to 11.2 billion in the year 2100. This population growth will inevitably place pressure on the world's finite natural resources. Novel molecules with improved effectiveness and safety will supersede current pharmaceuticals, agrochemicals, and fine chemicals used in the fabrication of new materials.

Recent news highlights the need for certain materials (such as plastics) to be manufactured and recycled in a sustainable manner, and yet their commercial viability of next-generation manufacturing processes will depend on their cost-effectiveness and the speed which they can be developed. The CDT graduates will act as ambassadors of the chemical science, engaging directly with the Learned Societies, local council, general public (including educational activities), as well as politicians and policymakers, to champion the importance of the chemical science in solving global challenges.