[Ifeffit] EXAFS Fitting for Ni sorb to bacterial biomass and Mn oxides

Sathish Mayanna satty334 at gmail.com
Tue Mar 18 03:13:06 CDT 2014


Dear all

So far, this forum has been very helpful for me to learn and understand how
to fit EXAFS spectra of Mn oxides, thanks everyone for your suggestions.

Recently, I am working with Ni k-edge EXAFS and I have kind of similar
question as Abhijeet Gaur (Ifeffit Digest, Vol 133, Issue 1), in my case, I
am trying to fit EXAFS spectra of Ni(II) sorbed to bacterial biomass and Mn
oxides (attached).

I followed the Matt suggestions by replacing Ni in place of Mn after
running Atoms (birnessite model) to generate feff.inp.

I have two questions regarding this:

1) Ni(II) can be surface sorbed and or incorporated into Mn oxide
structures. But, I cannot generate paths for this particular r-space. What
and how can I edit the feff calculations? (attached).

2) Ni(II) sorp to bacterial biomass via some organic ligands (humic or
carboxylic acids): The first shell mainly associates with Ni-O distances,
there might be also Ni-C distances in later shells. I am wondering, how can
I input the C in atoms or feff calculations?

I would be happy to receive your comments.

Regards
Sathish
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