First principles study of oxygen molecule interaction with the graphitic active sites of a boron-doped pyrolyzed Fe–N–C catalyst
Literature Information
Febdian Rusydi
We study the adsorption and the dissociation of O2 molecules on the active sites of a boron-doped pyrolyzed Fe–N–C catalyst using density functional theory. Initially, we determine the possible structure of the FeN4 active site of the pyrolyzed Fe–N–C catalyst doped with a boron atom by considering the presence of a nitrogen atom as a metal-free site. The most stable configuration of the structure occurs when the boron and nitrogen atoms coalesce with the FeN4 site forming a complex site. This structure has higher stability compared to the undoped FeN4 site. The doped FeN4 possesses the unique ability to adsorb an oxygen molecule in a side-on mode due to the presence of the boron–nitrogen pair acting as a supporting site. One O atom of the O2 molecule sticks strongly to the top of the iron atom, while the other binds with the boron atom. This O2 side-on adsorption stretches the O–O bond length by 15%. Furthermore, the examined catalyst surface can dissociate the oxygen molecule easily with only half the energy barrier of the undoped FeN4 structure.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












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