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Computational study of nonadiabatic and quantum tunnelling effects in reactive hydrogen chemistry on metals

Project Description

A Ph.D studentship is available with the earliest possible start date in March 2020 and the latest start date in October 2020.

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 studentships funded by The Leverhulme Trust with the goal of developing and applying new quantum dynamical simulation methods to study the interplay between quantum tunneling and electronic friction in hydrogen metal chemistry. The successful candidate will develop a computationally efficient molecular dynamics method 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 reactive hydrogen chemistry at metal surfaces, for example, dissociative molecular adsorption, 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. The student will be embedded in a large and vibrant computational chemistry division composed of five independent research groups. 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. Any start between March 2020 and October 2020 is possible.

For further details please contact Dr. Reinhard J. Maurer: or Dr. Scott Habershon: .

Group webpages: and

Funding Notes

The studentship provides funding for 3.5 years to UK and EU students to cover maintenance as well as paying the university fees and providing funding for PhD travel expenses and research support. The tax-free stipend is at the standard research council rates (for 2019/20 that is £15,009 per annum).

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