Water as a Potential Molecular Probe for Functional Groups on Carbon Surfaces
نویسندگان
چکیده
A new and simple method, using water as a potential molecular probe, is proposed for the determination of the concentration of surface oxygen groups on carbon adsorbents. The procedure is based on a determination of the Henry constant between a water molecule and a functional group from the volume integration of the Boltzmann factor over the accessible space around the functional group. Three porous carbons are used in this study to test the new method: A-5, RF-100 and RF-200. The results obtained are in good agreement with those measured by Boehm titration. This new method can be applied to adsorbents containing small concentrations of oxygen groups where the Boehm titration method may give unreliable results. * Author to whom all correspondence should be addressed. Email: [email protected]
منابع مشابه
Catalytic water dissociation by greigite Fe 3 S 4 surfaces : density functional theory study
The iron sulfide mineral greigite, Fe3S4, has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001}, {011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from ...
متن کاملA First-Principles Study on Interaction between Carbon Nanotubes (10,10) and Gallates Derivatives as Vehicles for Drug Delivery
First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...
متن کاملFe 3 S 4 surfaces : density functional theory study
The iron sulfide mineral greigite, Fe3S4, has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001}, {011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from ...
متن کاملgreigite Fe 3 S 4 surfaces : density functional theory study
The iron sulfide mineral greigite, Fe3S4, has shown promising capability as a hydrogenating catalyst, in particular in the reduction of carbon dioxide to produce small organic molecules under mild conditions. We employed density functional theory calculations to investigate the {001}, {011} and {111} surfaces of this iron thiospinel material, as well as the production of hydrogen ad-atoms from ...
متن کاملAdsorption of Tetryl on the Surface of Carbon Nanocone: A Theoretical Investigation
In this paper, the performance of carbon nanocone as an ideal adsorbent and sensing material for tetryl was investigated by density functional theory. For this aim, the structures of tetryl, carbon nanocone and their complexes were optimized geometrically. Afterwards, IR and FMO computations were done on them. The obtained thermodynamic parameters showed the interaction of car...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2014