کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5369733 1388451 2007 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
CO2 sorption on substituted carbon materials: Computational chemistry studies
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
CO2 sorption on substituted carbon materials: Computational chemistry studies
چکیده انگلیسی

Theoretical study of sorption of CO2 on the 4-ring graphene (“unmodified” or N-, O-, and OH-substituted) structures possessing one completely unsaturated edge zigzag site is reported using the DFT (B3LYP/6-31G(d,p)) method. Lactone and heterocyclic complexes (due to thermodynamic favourability) are taken into account. The analysis of theoretical results shows that the enthalpy of reaction strongly depends on the chemical nature, i.e. the position of the doping of atom(s) is crucial. All substitutions do not change or decrease the enthalpy in comparison with the “unmodified” graphene sheet. The well-known theoretical reactivity indices (ionization potential, electron affinity, global softness, and HOMO-LUMO gaps) are calculated for the studied adsorbents in order to explain the above-mentioned tendencies. Finally, the effect of the presence of heteroatoms on the enthalpy of reaction (ΔH298) for all CO2-heteroatom-doping adsorbent complexes is shown. Thus, carbon dioxide molecules adsorb on the edge plane surface of N-, O-, OH-containing carbon surfaces similarly or much less favourably in comparison with the “unmodified” adsorbents. This confirms some experimental observations.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 253, Issue 13, 30 April 2007, Pages 5726-5731
نویسندگان
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