Postdoc position: Integration of Electronic Structure Simulations and Data Science with Operando Visualizations of Single Nanoparticle Catalysts - DTU Physics

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Postdoc position: Integration of Electronic Structure Simulations and Data Science with Operando Visualizations of Single Nanoparticle Catalysts - DTU Physics
Kgs. Lyngby, Denmark
Job Description

Could you envision “seeing ” chemical reactions being catalyzed at the atomic-scale? To do this, a postdoc position is now open which aims at combining theoretical atomic-scale simulations, data scientific approaches, and experimental operando electron microscopy measurements of nanoparticle catalysis at the Center for Visualizing Catalytic Processes (VISION). 
VISION is developing and applying a unique platform for visualizing catalytic nanoparticles and reactions at the atomic level by integrating cutting-edge electron microscopy, microfabricated nanoreactors, nanoparticle synthesis, and computational modelling. This approach enables new, direct operando observations that are urgently needed to advance mechanistic insight into catalytic processes at the atomic scale.
The interdisciplinary approach aims at relating the atomic-scale structure, dynamics, and functions of isolated, single nanoparticles in both thermal catalysis and electrocatalysis as a radical new approach for developing new and more efficient catalysts needed to tackle the environmental challenges of our time.
VISION hosts a new one-of-a-kind electron microscope facility, located in DTU’s new "Climate Challenge Laboratory" building. The new laboratory will host the VISION center, the Surface Physics and Catalysis section, the Catalysis Theory Center, and the Pioneer Center, CAPeX, as a vibrant collaborative research environment with internationally leading scientists in the fields of catalysis and power-to-X. 
Responsibilities and tasks 
You will work quantitatively with the atomic structure and functionality of single nanoparticles in thermal catalysis and/or electrocatalysis. The tasks could include:

  • Performing density functional theory simulations of nanoparticles and catalytic reactions in gas phase.
  • Training equivariant neural network potentials for simulating nanoparticle evolution in an atmosphere of reactive gasses.
  • Performing simulations with neural network potentials of nanoparticle morphology and for understanding the detailed effects of adsorbates.
  • Performing simulations to analyse Operando studies of single nanoparticles by atomic-resolution transmission electron microscopy techniques.
  • Development of quantitative methods for simulating the gas-surface interactions on nanoparticles at the atomic-scale involving very many different adsorption sites.
  • Establishing methods for analysing the three-dimensional atomic surface structure of single nanoparticles by integrating atomic-scale simulations, statistical methods, and TEM imaging.
  • Exploring the use of Bayesian statistics to understand experimental data and improve the analysis of high-resolution TEM images.

In this position, you will collaborate closely with a group of PhD students, postdocs, and internationally leading scientists, all working at the technological edge of modern electron microscopy for advancing catalysis science. 
As a formal qualification, you must hold a PhD degree (or equivalent). 
We favor candidates with a degree in physics, chemistry, or materials science. Candidates should have documented skills in atomic-scale simulations of catalysis or surface science, and should have an excellent track record of developing Bayesian statistics-based machine learning methods. Experience in scientific programming, e.g. using Python, is important. The candidate should also have demonstrated outstanding problem-solving skills as well as very good communication skills in both spoken and written English.
We offer
DTU is a leading technical university globally recognized for the excellence of its research, education, innovation, and scientific advice. We offer a rewarding and challenging job in an international environment. We strive for academic excellence in an environment characterized by collegial respect and academic freedom tempered by responsibility. 
Salary and terms of employment 
The appointment will be based on the collective agreement with the Danish Confederation of Professional Associations. The allowance will be agreed upon with the relevant union. The starting date is 1 June 2024 or according to mutual agreement). The period of employment is 2 years.
The research will be conducted at the VISION Center at DTU Physics in Kgs. Lyngby, Denmark, as well as at affiliated laboratories abroad.
You can read more about career paths at DTU here .
Further information 
Further information may be obtained from Professor Thomas Bligaard, email: [email protected]  and Professor Stig Helveg, email: [email protected] .
You can read more about VISION at www.vision.dtu.dk  and DTU Physics at www.fysik.dtu.dk . 
If you are applying from abroad, you may find useful information on working in Denmark and at DTU at DTU – Moving to Denmark .
Application procedure 
Please submit your complete online application no later than 10 April 2024 (23.59 local Danish time). Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply online", fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

  • Application (cover letter)
  • CV
  • Academic Diplomas (MSc/PhD – in English)
  • List of publications 

Applications received after the deadline will not be considered.
All interested candidates irrespective of age, gender, disability, race, religion or ethnic background are encouraged to apply.
Technology for people
DTU develops technology for people. With our international elite research and study programmes, we are helping to create a better world and to solve the global challenges formulated in the UN’s 17 Sustainable Development Goals. Hans Christian Ørsted founded DTU in 1829 with a clear mission to develop and create value using science and engineering to benefit society. That mission lives on today. DTU has 13,500 students and 6,000 employees. We work in an international atmosphere and have an inclusive, evolving, and informal working environment. DTU has campuses in all parts of Denmark and in Greenland, and we collaborate with the best universities around the world.


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Job Info
  • Job Identification 3379
  • Job Category VIP B
  • Posting Date 03/22/2024, 05:20 AM
  • Apply Before 04/10/2024, 05:59 PM
  • Locations Fysikvej, , Kgs. Lyngby, 2800, DK



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    Fysikvej, , Kgs. Lyngby, 2800, DK

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