Education

• Ph.D., Hamburg University of Technology, 2005
• Diplom, Hamburg University of Technology, 2000

Research

Our primary research interests are in the areas of nanomaterial science and heterogeneous (electro-) catalysis for energy conversion. Our goal is to use computer simulations to obtain a deeper - molecular - understanding of key catalysis issues in the long-duration energy storage in liquid hydrogen carriers, utilization of waste plastic and biomass carbon sources, utilization of light gases currently being flared, novel energy inputs, and CO2 capture and storage. Ultimately, we aim to elucidate the physical effects that must be considered for the design and production of any selective heterogeneous (electro-) catalysts with a long lifetime. Due to the focus on renewable and waste resources and catalytic processes displaying a high selectivity, research aims at facilitating the development of more environmentally benign chemical processes and making better use of the world's limited resources.

Despite significant advances in computer algorithms and the increasing availability of computational resources, molecular modeling and simulation of large, complex systems at the atomic level remains a challenge and is currently limited to relatively simple, well-defined materials. To enable simulations of complex systems that accurately reflect experimental observations, continued advances in modeling potential energy surfaces and statistical mechanical sampling are necessary. While studying systems relevant for catalysis, we develop new theoretical and computational tools for the investigation of these complex chemical systems. Our tool development efforts are at the interface between engineering, chemistry, physics, and computer science and are rooted in classical, statistical, and quantum mechanics with a special focus on novel multiscale methods and uncertainty quantification.

Selected Publications

• N.A. Szaro, S.C. Ammal, F. Chen, A. Heyden, “First principles material screening and trend discovery for the development of perovskite electrolytes for proton-conducting solid oxide fuel cells”, J. Power Sources 603, 234411, 2024.
• M. Bello, O.H. Bamidele, G. Terejanu, A. Heyden, “Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt(111), Pt(211), and Pt(100): Bayesian Quantification and Correction of DFT-Based Enthalpic and Entropic Uncertainties”, ACS Catalysis 14, 15528-15544, 2024.
• W. Yang, K.E. Abdelfatah, S.K. Kundu, B. Rajbanshi, G.A. Terejanu, A. Heyden, “Machine Learning Accelerated First-Principles Study of the Hydrodeoxygenation of Propanoic Acid”, ACS Catalysis 14, 10148-10163, 2024.
• M. Zare, D. Sahsah, O.H. Bamidele, A. Heyden, “Polyolefin melt-phase effects on alkane hydrogenolysis over Pt catalysts”, Chem Catalysis 4, 101093, 2024.
• M. Zare, D. Sahsah, M. Saleheen, J. Behler, A. Heyden, “ Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces”, J. Chem. Theory Comput. 20, 8247-8260, 2024