Affiliation:
1. Department of Energy Storage and Conversion Technical University of Denmark 2800 Kongens Lyngby Denmark
Abstract
AbstractTechnologies like polymer electrolyte membrane fuel cells play an important role in environmentally friendly energy conversion. Essential for their commercialization is the development of cheap and efficient electrocatalyst for the oxygen reduction reaction (ORR). Non‐platinum group metal (PGM) based catalysts has exhibited favourable activity in acidic electrolytes. In this study, we computationally explore the catalytic sites on the (111) surface of hydrated zirconium oxynitride using periodic DFT calculations. The thermodynamically limiting step is determined to be the O2 activation step, (O2→OOH*) for the majority of the sites, hence strengthening the OOH* intermediate binding will improve ORR activity. The calculations also reveal that the determined scaling relation for GOH‐GOOH (
3.52 eV) is comparable to the standard ORR scaling relation (
3.2 eV) however GO*‐GOH scaling (
2.16 eV) deviates dramatically from the typical ORR scaling relation (
).
Subject
Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Catalysis
Reference60 articles.
1. P. Friedlingstein M. O'sullivan M. W. Jones R. M. Andrew J. Hauck A. Olsen G. P. Peters W. Peters J. Pongratz S. Sitch et al. Global carbon budget 20202020.
2. M. Collins R. Knutti J. Arblaster J. Dufresne T. Fichefet P. Friedlingstein X. Gao Gutowski 10 WJ2013.
3. Pollution from Fossil-Fuel Combustion is the Leading Environmental Threat to Global Pediatric Health and Equity: Solutions Exist
4. PEM fuel cell electrodes
5. F. C. Handbook Inc. Albuquerque NM DOE/NETL-2004/12062004 pages 1–10.
Cited by
3 articles.
订阅此论文施引文献
订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献