Defect Segregation, Water Layering, and Proton Transfer at Zirconium Oxynitride/Water Interface Examined Using Neural Network Potential

Zr oxides and oxynitrides are promising candidates to replace precious metal cathodes in polymer electrolyte fuel cells. Oxygen reduction reaction activity in this class of materials has been correlated with the amount of oxygen vacancies, but a microscopic understanding of this correlation is still...

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Bibliographic Details
Main Author:	Akitaka Nakanishi (11739954) (author)
Other Authors:	Shusuke Kasamatsu (7109090) (author), Jun Haruyama (1331802) (author), Osamu Sugino (2311276) (author)
Published:	2025
Subjects:	Biochemistry Medicine Cell Biology Cancer Space Science Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified neural network potentials local adsorption structure oxygen vacancy sites liquid interface structure also modified considerably 8 </ sub 7 </ sub 2 </ sub oxynitride slab model molecular dynamics accelerated determine defect segregation interface model defect segregation zirconium oxynitride oxygen vacancies also discussed water molecules transport near still lacking promising candidates pristine zro pristine surfaces overall activity microscopic understanding clearly modify another parameter adsorb preferentially activity enhancement 500 ps
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Defect Segregation, Water Layering, and Proton Transfer at Zirconium Oxynitride/Water Interface Examined Using Neural Network Potential

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