First principles calculations on oxygen vacant hydrated α-MnO2 for activating water oxidation and its self-healing mechanism
Author:
Affiliation:
1. Functional Materials Division
2. CSIR Central Electrochemical Research Institute (CECRI)
3. Karaikudi–630 003
4. India
5. Academy of Scientific & Innovative Research
Abstract
In the presence of an oxygen vacancy, two water molecules in the tunnel of an α-MnO2 lattice form a dimer and dissociate into ions, which can activate water oxidation. And also self-healing can happen if at least one more water molecule is available in the tunnel for proton transport.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02032A
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