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the tutorial ORR scaling and the degree of rate control #160

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Hututu-2014 opened this issue Jun 20, 2023 · 0 comments
Open

the tutorial ORR scaling and the degree of rate control #160

Hututu-2014 opened this issue Jun 20, 2023 · 0 comments

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@Hututu-2014
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Hello,
I wonder is the example in the tutorial exactly reproducing the results in the paper of
https://pubs.acs.org/doi/pdf/10.1021/jp4100608.
After running the ORR-scaling, I get the rate_control like this,
'rate_control': [('H2O2_g', 'H2O_g', 'O2_g', 'pe_g'), ('H2O2_a', 'H_a', 'O2_a', 'OH_a', 'OOH_a', 'O_a', 'OH_b', 'O_b', 'O2_dl', 'O-O_a', 'OH-OH_a', 'OH-O_a', 'echemTS-2-0.26_a', 'echemTS-3-0.26_a', 'echemTS-4-0.26_a', 'echemTS-5-0.26_a', 'echemTS-7-0.26_b', 'echemTS-8-0.26_b', 'echemTS-10-0.26_a')].
I can not fingd the O2(aq)---O2(dl) and O2(dl)+A---O2A in Xrc and *A in Xtrc.
I wonder how to get the degree of rate control like Figure8, which including O2(aq)---O2(dl) and O2(dl)+A---O2A in Xrc, including *A in Xtrc.
Thanks,
Best,

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