PhD Scholarship in Electrochemical Direct Air Capture Using Combined Computational and Experimental Approaches - DTU Energy

Jobbeskrivelse

This PhD position focuses on fundamental and applied research in electrochemical direct air capture (e-DAC) at DTU Energy. The project addresses key scientific and technological challenges associated with capturing CO₂ directly from ambient air and is suited for candidates interested in combining computational modeling with experimental electrochemistry to develop energy-efficient e-DAC systems.

The demand for scalable CO₂ capture technologies has increased significantly as part of global decarbonization efforts. Electrochemical direct air capture is a promising carbon-negative approach that enables the selective and energy-efficient capture and release of CO₂ from air using redox-active materials under ambient conditions. Despite its potential, important challenges remain, including material stability, capture efficiency, and system-level performance under realistic operating conditions.

In this project, you will work on both computational modeling and experimental approach for e-DAC. The research will involve molecular-level modeling and data-driven analysis to guide the design of redox-active capture materials, combined with experimental validation in electrochemical cells and flow systems, with the goal of establishing clear structure–property relationships that enable efficient, stable, and reversible CO₂ capture. We are seeking a motivated candidate with a background in computer science or applied mathematics and a strong interest in electrochemistry, molecular modeling, and sustainable energy technologies. Experience with computational methods, data analysis, or electrochemical experimentation is an advantage, together with a demonstrated willingness to work across experimental domains.

Responsibilities and qualifications

Your main responsibility in this project will be to contribute to the computational design and analysis of materials and electrochemical systems for electrochemical direct air capture (e-DAC). The overarching goal of the PhD project is to develop a molecular- and system-level understanding of CO₂ capture from ambient air, enabling improved efficiency, stability, and energy performance compared to current state-of-the-art technologies. The work will be primarily computational, with targeted experimental validation where needed, within a multidisciplinary research environment.

The project will include the following main activities:

• Design and Evaluation of e-DAC Materials and Systems. The PhD candidate will focus on the computational development of redox-active materials for electrochemical CO₂ capture. Computational modeling and data-driven analysis will be used to guide material selection, molecular design, and performance optimization. Experimental input will be limited and used selectively for validation purposes, rather than extensive experimental campaigns, drawing on available electrochemical testing platforms at DTU Energy where appropriate.
• Understanding Fundamental Capture Mechanisms. The project will focus on developing a molecular- and system-level understanding of CO₂ capture and release in e-DAC systems using computational modeling and simulation. The PhD candidate will apply computational chemistry and data-driven tools to study redox behavior, CO₂ binding, and material stability, supporting the rational design and optimization of redox-active capture materials, with limited experimental validation where needed.

Required Qualifications:

• You must have a two-year master's degree (120 ECTS points) or a similar degree with an academic level equivalent to a two-year master's degree.
• Strong ability to work independently as well as collaboratively in an interdisciplinary research environment.
• Experience with computational modeling, simulation, or data analysis applied to chemical or electrochemical systems is an advantage.
• Basic to intermediate proficiency in Python, particularly for data analysis, modeling workflows, or automation, is desirable.
• Interest in electrochemistry, molecular modeling, and sustainable energy technologies.
• Fluency in spoken and written English with good communication skills.

Approval and Enrolment

The scholarship for the PhD degree is subject to academic approval, and the candidate will be enrolled in one of the general degree programmes at DTU. For information about our enrolment requirements and the general planning of the PhD study programme, please see DTU's rules for the PhD education.

Assessment

The assessment of the applicants will be made by Assistant Professor Maryam Abdinejad (marab@dtu.dk), Associate Professor David Aili (larda@dtu.dk), and Head of Section Johan Hjelm (johh@dtu.dk).

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 appointment terms

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 period of employment is 3 years. Starting date is 1 May 2026 (or according to mutual agreement). The position is a full-time position.

Application procedure

Your complete online application must be submitted no later than 13 March 2026 (23:59 Danish time). Applications must be submitted as one PDF file containing all materials to be given consideration. To apply, please open the link "Apply now", fill out the online application form, and attach all your materials in English in one PDF file. The file must include:

• A letter motivating the application (cover letter)
• Curriculum vitae
• Grade transcripts and BSc/MSc diploma (in English) including official description of grading scale
• Proof of relevant skills and experience in the field.
• Contact information of two referees

You may apply prior to obtaining your master's degree but cannot begin before having received it. Applications received after the deadline will not be considered.