Application of DFT Methods to Investigate Activity and Stability of Oxygen Reduction Reaction Electrocatalysts

  • Xin ChenEmail author
  • Qingan Qiao
  • Fan Li


Proton exchange membrane fuel cells (PEMFCs) are considered one of the most promising energy conversion devices due to their high-energy yield and low environmental impact of hydrogen oxidation. The oxygen reduction reaction (ORR) at cathode plays a crucial role during operation of the PEMFCs. However, for various classes of ORR catalysts, the detailed mechanism and the origin of activities require an in-depth understanding. This chapter focuses on the application of density functional theory (DFT) methods in investigating the activity and stability of ORR electrocatalysts to advance the PEMFC performance. The authors systematically reviewed the descriptors to evaluate the catalyst activity, such as adsorption properties of ORR intermediates, potential energy surfaces, reversible potentials, reaction barriers, and catalyst electronic structures. They also discussed various methods implemented to evaluate the ORR stabilities, such as metal dissolution potentials, metal cohesive energies, and binding energies of metal in the active sites.


Proton exchange membrane fuel cell Electrocatalysts Oxygen reduction reaction Density functional theory (DFT) 



This work is supported by the National Natural Science Foundation of China (Agreement code No. 51602270). Two publications Lecture Notes in Energy, Volume 9 (2013), Electrocatalysis in Fuel Cells: A Non- and Low-Platinum Approach, and Screening of catalytic oxygen reduction reaction activity of metal-doped graphene by density functional theory, Applied Surface Science Volume 379, 30 August 2016, pages 291–295, have been cited and are duly acknowledged. The authors appreciated the scientists who described useful views that were cited in this chapter.


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Authors and Affiliations

  1. 1.The Center of New Energy Materials and Technology, College of Chemistry and Chemical EngineeringSouthwest Petroleum UniversityChengduChina
  2. 2.School of Chemistry and Materials ScienceLudong UniversityYantaiChina
  3. 3.Beijing Key Laboratory for Catalysis and Separation, Department of Chemistry and Chemical Engineering, College of Environmental and Energy EngineeringBeijing University of TechnologyBeijingChina

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