DFT/CC investigation of physical adsorption on a graphite (0001) surface

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F10%3A10001722" target="_blank" >RIV/00216208:11310/10:10001722 - isvavai.cz</a>

Alternative codes found

RIV/61388963:_____/10:00351835

Result on the web

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DOI - Digital Object Identifier

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Result language

angličtina

Original language name

DFT/CC investigation of physical adsorption on a graphite (0001) surface

Original language description

The physical adsorption of molecules (C2H2, C2H4, C2H6, C6H6, CH4, H-2, H2O, N-2, NH3, CO, CO2, Ar) on a graphite substrate has been investigated at the DFT/CC level of theory. The calculated DFT/CC interaction energies were compared with the available experimental data at the zero coverage limit. The differences between the DFT/CC results and experiment are within a few tenths of kJ mol(-1) for the most accurate experimental estimates (Ar, H-2, N-2, CH4) and within 1-2 kJ mol(-1) for the other systems(C2H2, C2H4, C2H6, C6H6, CO, CO2). For water-graphite and ammonia-graphite complexes, DFT/CC predicts interaction energies of 13 kJ mol(-1) in good accord with the DF-DFT-SAPT and DFT-D calculations. The relevance of the results obtained with the coronene model for the description of the physisorption on graphite surface was also studied.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)<br>S - Specificky vyzkum na vysokych skolach

Publication year

2010

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

12

Issue of the periodical within the volume

24

Country of publishing house

GB - UNITED KINGDOM

Number of pages

7

Pages from-to

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UT code for WoS article

000278588500018

EID of the result in the Scopus database

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