Research Group: Chemistry - Physical and Computational Chemistry Number of Students: 1 Length of Study in Years: 3.5 years Full-time Project: yes
This studentship is fully funded via the UKRI EPSRC Doctoral Training Programme for 3.5 years and includes a stipend (currently £17,609 in 2021/2022) and Fees.
The transformations of the abundant small molecules, carbon dioxide (CO2), methane (CH4), or dinitrogen (N2), has the potential to contribute toward establishing an environmentally sensible circulation of energy and materials. For example, if coupled with electricity from renewable sources, the electrochemical conversion of CO2 to easily transformable carbon monoxide (CO2 + 2H+ + 2e– → CO + H2O), and other high-added value hydrocarbons and alcohols such as ethylene (2CO2 + 12H+ + 12e– → C2H4 + 4H2O) and ethanol (2CO2 + 12H+ + 12e– → C2H5OH + 3H2O) could achieve a carbon-neutral energy cycle. The main challenge lies in the inertness of CO2, CH4 and N2. The core task toward the vision of using small abundant molecules as building blocks for added-value chemicals is the development of efficient catalytic systems. This PhD project aims to design, from first principles, the next generation of sustainable catalysts based on Earth-abundant metals. Our strategy will include theory-driven and data-driven approaches to determine “outstanding” catalytic systems for the (photo)electrochemical activation of CO2, CH4 and N2. The successful applicant will develop and apply computational chemistry methods based on quantum chemistry and machine-learning methods to predict the activity of catalysts, thereby expediting the discovery with lesser cost than traditional empirical methods. The student will closely interact with other experimental PhD students to guide the synthesis of targeted catalysts.
Training & Development: The PhD student on the project will work in the Theoretical & Computational Chemistry Lab housed in the Department of Chemistry. The student will have access to outstanding institutional and national supercomputing facilities. The student will have unprecedented opportunities to follow postgraduate courses in materials & molecular modelling organised by the Thomas Young Centre for the theory and simulation of materials. The PhD student will become part of Queen Mary’s Doctoral College, which provides training and development opportunities, advice on funding, and financial research support. Our students also have access to a Researcher Development Programme designed to help recognise and develop the skills and attributes needed to manage research and prepare and plan for the next stage of their careers.
https://www.findaphd.com/phds/project/small-and-abundant-molecules-as-building-blocks-for-added-value-chemicals-and-materials-from-fundamental-principles-to-catalyst-design/?p139314
This year UKRI announced that there will be a limited number of studentships for international students available. International applicants are encouraged to apply but should note that studentship awards will be subject to eligibility and the availability of funding.
To be classed as a home student, applicants must meet the following criteria:
If a candidate does not meet the criteria above, they would be classified as an international student.
Further guidance on UKRI Eligibility Criteria is here, and within Annex One of the International Eligibility Guidance.
SPCS Academics: Dr Devis Di Tommaso