PhD student position in Atomistic modeling of NOx reduction

Updated: 8 days ago
Deadline: 06 Jun 2021

Do you want to conduct applied research in heterogeneous catalysis within a network bringing together leading European groups in the field of automotive catalysts? The team includes complementary expertise in catalysts characterization and testing, computational catalysis and modeling of catalysts behavior. The PhD student position at Chalmers will support the project with quantum mechanical first principles calculations and kinetic modeling.

Information about the project
The project CHASS is an industrial doctoral training programme, supported by the EU Marie Sklodowska-Curie ITN-EID action, which aims to educate four PhD students. The project targets deactivation of SCR catalysts for NOx removal from diesel exhaust gases, with special focus on poisoning by SO2 and exposures to high temperatures. The aim is to build models based on a fundamental chemical understanding of the catalysts, which can be applied in the development of exhaust systems.

The work will take place in a network consisting of two academic groups at the University of Turin (Italy) and Chalmers University of Technology in Gothenburg (Sweden) and two industrial groups at Umicore AG & Co KG in Hanau (Germany) and Umicore Denmark in Hørsholm. The groups are leading in the field of automotive catalysis and cover expertise from fundamental atomistic understanding to technological application, including quantum-chemistry, thermodynamics, spectroscopy, kinetic measurements and modelling. The successful candidates will be enrolled in the PhD programs at the participating universities and spend 18 months in one of the Umicore locations. This provides opportunities to gain training and experience in interdisciplinary teams in both academic and industrial environments, and a training as creative, entrepreneurial, and innovative researchers, while contributing to the development of sustainable technologies. The program foresees personal development plans including workshops within the network, courses, and training in personal skills like communication and teamwork.

The successful candidate for this specific position will be employed at the division of Chemical Physics at Chalmers with 18 month at Umicore in Hanau. The theoretical activities at Chemical Physics focus on electronic structure calculations within the density functional theory together with mean-field modeling and Monte-Carlo simulations for reaction kinetics. By linking quantum mechanical calculations with kinetic modeling it is possible to bridge both length and time scales. Theoretical spectroscopy is used together with experimental observations to scrutinize fundamental reaction mechanisms and processes.

Other positions in the CHASS network:

For information on Chemical Physics at Chalmers see:

For information on Umicore Automotive Catalysis:

Major responsibilities
The PhD student employed at Chalmers should support the project with density functional theory calculations and kinetic modeling of sulfur deactivation of SCR catalysts for NOx removal.The density functional theory calculations will be performed at Chalmers and the kinetic modeling at Umicore.

Position summary
Full time temporary employment.

The successful candidate should have:
(1) Master of Science degree in Physics, Chemistry, Chemical Engineering or Materials Science
(2) Background in quantum mechanics, thermodynamics and statistical mechanics
(3) Experience in programming
(4) Strong interest in atomistic modeling of surface reactions
(5) Good communication skills in written and spoken English

As a part of the EU Marie Sklodowska-Curie ITN-EID action, the candidate must fulfill the following requirements to be eligible for the position:

(a) the candidate should not have resided or carried out their main activity (work, studies, etc.) in Sweden for more than twelve months in the three years immediately before the date of recruitment (doctoral thesis starting date). Compulsory national service and/or short stays such as holidays are not considered.
(b) the candidate must be in the first four years (full-time equivalent research experience) of their research careers, career breaks excluded. Career breaks refer to periods of time where the candidate was not active in research, regardless of employment status.
(c) the candidate must not yet have been awarded a doctoral degree (PhD).
(d) the candidate must be eligible for enrollment in the PhD program at the date of the recruitment.

Chalmers continuously strives to be an attractive employer. Equality and diversity are substantial foundations in all activities at Chalmers.

Our offer to you
Chalmers offers a cultivating and inspiring working environment in the dynamic city of Gothenburg .
Read more about working at Chalmers  and our benefits  for employees. Chalmers offers Swedish courses.

Application procedure
The application should be marked with Ref 20210213 and written in English. The application should be sent electronically and be attached as pdf-files, as below:

CV:(Please name the document: CV, Family name, Ref. number)
• CV
• Other, for example previous employments or leadership qualifications and positions of trust.
• Two references that we can contact.

Motivation letter:(Please name the document as: Personal letter, Family name, Ref. number)
1-3 pages where you:
• Introduce yourself
• Describe your previous experience of relevance for the position (e.g. education, thesis work and, if applicable, any other research activities)
• Describe your future goals and future research focus

Other documents:
• Copies of bachelor and/or master’s thesis.
• Attested copies and transcripts of completed education, grades and other certificates, e.g. TOEFL test results.

Please use the button at the foot of the page to reach the application form. The files may be compressed (zipped).

Application deadline: 6th June, 2021

For questions, please contact:
Professor Henrik Grönbeck, Chemical Physics
Phone: +46 31 772 2963

*** Chalmers declines to consider all offers of further announcement publishing or other types of support for the recruiting process in connection with this position. ***

Chalmers University of Technology conducts research and education in engineering sciences, architecture, technology-related mathematical sciences, natural and nautical sciences, working in close collaboration with industry and society. The strategy for scientific excellence focuses on our six Areas of Advance; Energy, Health Engineering, Information and Communication Technology, Materials Science, Production and Transport. The aim is to make an active contribution to a sustainable future using the basic sciences as a foundation and innovation and entrepreneurship as the central driving forces. Chalmers has around 11,000 students and 3,000 employees. New knowledge and improved technology have characterised Chalmers since its foundation in 1829, completely in accordance with the will of William Chalmers and his motto: Avancez!

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