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

University of Warwick

Qualification Type: PhD
Location: Coventry
Funding for: UK Students, EU Students
Funding amount: £14,844 per annum
Hours: Full Time
Placed On: 27th March 2019
Expires: 26th June 2019

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.

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

Group webpages: and

Funding: 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 2018/19 that is £14,844 per annum).

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