Calculation of amount of sodium cholate adsorbed onto MoS2

Let L be the mean size, and n be the mean number of layers of an MoS 2 sheet obtained by aqueous
exfoliation in the presence of sodium cholate surfactant. If M M denotes the molar mass of molybdenum
disulfide, a denotes the and NA denotes the Avogadro's number, then:

Mass of n-layered sheet =

Surface area of n-layered sheet =

The specific surface area (S) of the sheet is then given by:

If x denotes the equilibrium loading of SC molecules in the dispersion (after relatively long sonication
time) in units of mg SC / mg MoS2, and MS denotes the molar mass of the surfactant molecule (sodium
cholate in this case), the number of molecules of SC adsorbed per unit area of the sheets is given by:

For this case, from the Coleman

group [1], we have:
MM = 160.07 g/mol
MS = 430.55 g/mol
a = 0.316 nm
h = 0.316 nm
n = 4.5
L = 280 nm
NA = 6.022E+23 mol-1
x = 3 mg SC / mg MoS2

Using these values leads to a surface coverage of N = 28.7 molecules/nm2. However, an important point
to note is that the sonication seems to have been done only upto ~20 hours, which might have led to a
higher value of x, thereby leading to an inflated surface coverage.

Calculation of amount of sodium cholate adsorbed onto graphene sheets

For this case, again from a paper by the

Coleman group [2], we have:
MM = 12.01 g/mol
MS = 430.55 g/mol
a = 0.142 nm
h = 0.335 nm
n=4
L = 632.5 nm
NA = 6.022E+23 mol-1
x = 0.1 mg SC / 0.27 mg MoS2 = 0.37 mg SC / mg MoS2
This leads to a surface coverage of N = 1.18 molecules/nm 2. Again, it is important to note that
sonication has been done upto a considerably long period of ~400 hours.

For comparison, the value referenced in Shangchao and Chih-Jen's paper [3] is 0.38 molecule/nm 2.
However, the referenced paper studies the adsorption of sodium cholate onto graphite (the experimental
surface area of graphite is mentioned to be 12.9 m 2/g, which is very low compared to the specific
surface area of graphene sheets) in a tetraborate-carbonate buffer solution (pH=10.0), which might also
have altered the equilibrium adsorption behavior. It is also interesting to note that this paper [4] has fit
the data to Langmuir plots, which might be a better approach to determine the monolayer coverage,
though the authors have waited for only 4 hours to allow the dispersion to equilibrate, by applying 120
shakes/min.

Another aspect in which the two calculations may differ is that in our calculation based on the Coleman
groups papers [1][2], it is the dispersed sheets (graphene / MoS2) whose concentration is measured for a
fixed value of the surfactant, and that, in our case, both the sheets and the surfactant are part of the final
dispersion. On the other hand, in the cited paper [4], it is the bile salt whose concentration is measured
for a fixed amount of the powder. In fact, it appears that the graphite powder always stays at the bottom
of the vials, and is never a “part” of the dispersion. In that sense, our calculation overestimates the
coverage because we do not account for the graphene which is left out of the dispersion upon
centrifugation, while the paper assumes that the surfactant adsorbs onto all of the graphite which was
added initially.

References
1. Smith, R. J., King, P. J., Lotya, M., Wirtz, C., Khan, U., De, S., ... & Coleman, J. N. (2011).
Large‐Scale Exfoliation of Inorganic Layered Compounds in Aqueous Surfactant Solutions.
Advanced materials, 23(34), 3944-3948.
2. Lotya, M., King, P. J., Khan, U., De, S., & Coleman, J. N. (2010). High-concentration,
surfactant-stabilized graphene dispersions. ACS nano, 4(6), 3155-3162.
3. Lin, S., Shih, C. J., Strano, M. S., & Blankschtein, D. (2011). Molecular insights into the
surface morphology, layering structure, and aggregation kinetics of surfactant-stabilized
graphene dispersions. Journal of the American Chemical Society, 133(32), 12810-12823.
4. Sasaki, Y., Nagata, H. D., Fujii, Y. K., Lee, S., Nagadome, S., & Sugihara, G. (1997). A
thermodynamic study on the adsorption behavior of four bile salt species on graphite in water.
Colloids and Surfaces B: Biointerfaces, 9(3), 169-176.