Published August 31, 2020
| Version v1
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Supplementary files for "A comparison of single and double Co sites incorporated in N-doped graphene for the oxygen reduction reaction"
Description
DFT optimised structures used for the paper "A comparison of single and double Co sites incorporated in N-doped graphene for the oxygen reduction reaction". There is a separate database for structures on the Co-N4 single site, each of the Co double sites and the molecular references. Manual and NEB paths for the splitting of OOH and O2 are included as separate databases. The structures can be retrieved using the Atomic Simulation Environment (ASE, https://wiki.fysik.dtu.dk/ase/).
Files
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(1.3 MB)
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md5:73db218666bb23841daccde4144942a2
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md5:70eb998f6c2aa4bad53c635ebdaf011e
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151.6 kB | Download |
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md5:7af02f74ef03339f3ae9c2548d9547d3
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143.4 kB | Download |
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md5:d0a56c8aa801abfaf91f14ed42df9427
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110.6 kB | Download |
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md5:e02ff859142958bc87b04ffe6cf78331
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110.6 kB | Download |
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md5:c2027d11510c4a78a82475e18e4deba6
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114.7 kB | Download |
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md5:8771613a112b476ecc128564918d7288
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102.4 kB | Download |
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md5:ff6a597f040a68f392823cca2ad2bad5
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208.9 kB | Download |
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md5:6821342bb21ff7ee12a69875a776571d
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69.6 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.jcat.2020.11.024 (DOI)