Atanassov’s group studies electrocatalysis for energy conversion and chemical synthesis and designs electrocatalysts as enabling technology for acceleration of the critical reactions in these processes. These include converting electricity into chemical form via chemicals and fuels that could supplant fossil hydrocarbons in net-zero emissions energy systems. This also includes carbon dioxide capture, conversion and valorization, water desalination, wastewater treatment and reuse.

Another direction of Atanassov’s research is in integration biocatalysts (enzymatic, sub-cellular or cellular) with electrochemical interfaces. Such biotic/abiotic hybrid systems are used to study bioenergetics and as testbeds to pioneer energy harvesting, cell-free biotechnology and environmental technologies of new king, where the electrified interface is used to modulate (or alter) the metabolic pathways from aerobic to micro-aerobic or anaerobic.

Critical contributions include the design and deployment of electrocatalysts for the rate-limiting (and efficiency lowering) processes in electrolyzers and fuel cells: oxygen evolution (OER) and oxygen reduction reaction (ORR). The range of catalyst materials employed in the design include metals, and specifically platinum group metals (PGM); metal oxides and specifically complex mixed-metal oxides; and a spectrum of carbonaceous materials, including nano-structured (carbon nanotubes and graphene) and hierarchically-structured carbons. The catalysts synthesis protocols aim to engineer highly functional materials at nano/micro/meso scale with well-defined morphology, size, shape, surface and bulk composition and structure, and on a scalable manufacturing platform.  An example of one such model material set based on N-doped carbon nanostructures decorated with atomically dispersed non-precious metals, demonstrating control over carbon particle size and shape, distribution of nitrogen and metal sites. These materials are being coupled with various aqueous electrolytes with a wide pH range to demonstrate functionality in fuel cells, metal air batteries and microbial electrochemical systems.

Current effort in the development of electrocatalytic materials is in selective conversion of N₂ from air into ammonia and fertilizers by low-temperature and low-pressure electrochemical methods. Direct electrocatalytic oxidation of N₂  to nitric acid is the gateway process in this direction. It is being followed by reduction of ammonia and thus presents a strategy towards and electrochemical Haber-Bosch process. Atanassov’s group also designs catalysts that co-reduce nitrates and CO₂ to directly yield urea – the major stock for fertilizer production.