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Computational study of nonadiabatic effects and quantum tunnelling during hydrogen transport in metals

Project Description

A Ph.D studentship is available with the earliest possible start date in September 2019.

Diffusion and reaction of atomic and molecular hydrogen at metal surfaces underpins a wide range of technological applications, including hydrogen dissociation in fuel cells, photoelectrochemical water splitting, hydrogen storage, and heterogeneous catalysis. The small mass of hydrogen means that quantum nuclear effects govern its chemical interaction with metal surfaces. In addition, electronic excitations in the metal can also affect the chemistry via so-called “electronic friction effects”. Both effects, electronic friction and quantum tunnelling, have been shown to measurably affect thermal hydrogen diffusion and reaction rates on metals. Recent experiments suggest that there is a rich interplay between nonadiabatic and quantum-tunnelling effects, calling for improved theories to provide a mechanistic understanding of these findings.

This studentship is one of two advertised studentships which will involve the development and application of new quantum dynamical simulation methods to study the interplay between quantum tunneling and electronic friction in hydrogen metal chemistry. The two projects will be closely aligned. The successful candidate for this studentship will work on developing a formal theory that combines friction-based descriptions of nonadiabatic effects and the path-integral molecular dynamics framework for nuclear quantum effects. The candidate will apply this method to study how hydrogen transport is affected by these two quantum mechanical effects.
The student will employ state-of-the-art electronic structure theory, path-integral molecular dynamics methods and contribute to numerical and analytical method development. The project will further involve computations on national and international-scale high-performance computing facilities, and enhanced data analysis and visualization. Significant funds for conference travel and international visits are available.
This project is suitable for students with a background in the physical sciences (chemistry, physics, materials science) and the successful applicants will have a minimum of a 2:1 first degree in a relevant discipline/subject area. The preferred start date is autumn 2019.

How to apply:
Please direct informal enquiries and requests for further information to Dr. Reinhard J. Maurer () or Dr. Scott Habershon (). Please include your CV and a brief explanation of your interests in the research area of the studentships. Research group information is available at and

Funding Notes

The studentship is open to nationals of any country (fees paid, plus tax-free stipend - currently £ 14,844 per annum). The current funding covers tuition fees for EU and UK nationals. Applicants should have an honours/Masters in chemistry or physics. Prior experience in electronic structure theory, condensed matter theory, or software development (e.g. Python) is desirable, but not essential. The successful candidates will be trained in molecular modelling and data analytics methods.

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