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We explored the adsorption of five small nonpolar organic molecules (acetone, acetonitrile, dichloromethane, ethanol, ethyl acetate) to fluorographene and fluorographite using inverse gas chromatography and theoretical calculations, providing new insights into the strength and nature of adsorption of small organic molecules on these surfaces. The measured adsorption enthalpies on fluorographite range from \u22127 to \u221213 kcal\/mol and are by 1\u20132 kcal\/mol lower than those measured on graphene\/graphite, which indicates higher affinity of organic adsorbates to fluorographene than to graphene. The dispersion-corrected functionals performed well, and the nonlocal vdW DFT functionals (particularly optB86b-vdW) achieved the best agreement with the experimental data. Computations show that the adsorption enthalpies are controlled by the interaction energy, which is dominated by London dispersion forces (\u223c70%). The calculations also show that bonding to structural features, like edges and steps, as well as defects does not significantly increase the adsorption enthalpies, which explains a low sensitivity of measured adsorption enthalpies to coverage. The adopted Langmuir model for fitting experimental data enabled determination of adsorption entropies. The adsorption on the fluorographene\/fluorographite surface resulted in an entropy loss equal to approximately 40% of the gas phase entropy.<\/jats:p>","DOI":"10.1021\/acs.jctc.6b01130","type":"journal-article","created":{"date-parts":[[2017,2,1]],"date-time":"2017-02-01T13:23:57Z","timestamp":1485955437000},"page":"1328-1340","source":"Crossref","is-referenced-by-count":65,"title":["Adsorption of Organic Molecules to van der Waals Materials:\nComparison of Fluorographene and Fluorographite with Graphene and\nGraphite"],"prefix":"10.1021","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2623-3991","authenticated-orcid":true,"given":"Frantis\u030cek","family":"Karlicky\u0301","sequence":"first","affiliation":[{"name":"Palacky\u0301 University Olomouc , , tr\u030c. 17. listopadu 12 , ,","place":["Olomouc, Czech Republic, 77 146"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eva","family":"Otyepkova\u0301","sequence":"additional","affiliation":[{"name":"Palacky\u0301 University Olomouc , , tr\u030c. 17. listopadu 12 , ,","place":["Olomouc, Czech Republic, 77 146"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rabindranath","family":"Lo","sequence":"additional","affiliation":[{"name":"Academy of Sciences of the Czech Republic , , v.v.i., Flemingovo na\u0301m. 2 , ,","place":["Prague 6, Czech Republic, 166 10"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Michal","family":"Piton\u030ca\u0301k","sequence":"additional","affiliation":[{"name":"Comenius University , , Mlynska\u0301 Dolina , ,","place":["Bratislava, Slovakia, 842 15"]},{"name":"Computing Center of the Slovak Academy of Sciences , Du\u0301bravska\u0301 cesta c\u030c. 9 , ,","place":["Bratislava, Slovakia, 845 35"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3741-3672","authenticated-orcid":true,"given":"Petr","family":"Jurec\u030cka","sequence":"additional","affiliation":[{"name":"Palacky\u0301 University Olomouc , , tr\u030c. 17. listopadu 12 , ,","place":["Olomouc, Czech Republic, 77 146"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Martin","family":"Pykal","sequence":"additional","affiliation":[{"name":"Palacky\u0301 University Olomouc , , tr\u030c. 17. listopadu 12 , ,","place":["Olomouc, Czech Republic, 77 146"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5292-6719","authenticated-orcid":true,"given":"Pavel","family":"Hobza","sequence":"additional","affiliation":[{"name":"Palacky\u0301 University Olomouc , , tr\u030c. 17. listopadu 12 , ,","place":["Olomouc, Czech Republic, 77 146"]},{"name":"Academy of Sciences of the Czech Republic , , v.v.i., Flemingovo na\u0301m. 2 , ,","place":["Prague 6, Czech Republic, 166 10"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1066-5677","authenticated-orcid":true,"given":"Michal","family":"Otyepka","sequence":"additional","affiliation":[{"name":"Palacky\u0301 University Olomouc , , tr\u030c. 17. listopadu 12 , ,","place":["Olomouc, Czech Republic, 77 146"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2017,2,1]]},"reference":[{"key":"2026090113374669700_cit1","doi-asserted-by":"publisher","first-page":"487","DOI":"10.1038\/nnano.2010.89","article-title":"Graphene transistors","volume":"5","author":"Schwierz","year":"2010","journal-title":"Nat. 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