Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties

被引：44

作者：

Armakovic, Stevan ^{[1
]}

Armakovic, Sanja J. ^{[2
]}

Pelemis, Svetlana ^{[3
]}

Mirjanic, Dragoljub ^{[4
,5
]}

机构：

[1] Univ Novi Sad, Dept Phys, Fac Sci, Trg Dositeja Obradov 4, Novi Sad 21000, Serbia

[2] Univ Novi Sad, Dept Chem Biochem & Environm Protect, Fac Sci, Trg Dositeja Obradovica 3, Novi Sad 21000, Serbia

[3] Univ East Sarajevo, Fac Technol, Zvornik Karakaj Bb, Zvornik 75400, Bosnia & Herceg

[4] Univ Banja Luka, Fac Med, Banja Luka 78000, Bosnia & Herceg

[5] Acad Sci & Arts Republ Srpska, Trg Srpskih Vladara 2, Banja Luka 78000, Bosnia & Herceg

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 04期

关键词：

MAIN-GROUP THERMOCHEMISTRY; MOLECULAR-HYDROGEN; NONCOVALENT INTERACTIONS; DENSITY FUNCTIONALS; CARBON NANOTUBES; STORAGE; CORANNULENE; CHEMISTRY; PHYSISORPTION; PREDICTION;

D O I：

10.1039/c5cp04497a

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We investigate the influence of sumanene modifications on its adsorption properties towards the hydrogen molecule. The benzylic positions of sumanene were substituted with boron and nitrogen atoms, which changed its hydrogen storage properties. H-2 binding energies were calculated using the LMP2, DFT and DFT-D3 approaches with several exchange-correlation functionals and the results indicate a physisorption mechanism. Physisorption was confirmed by fragment analysis and special attention was paid to non-covalent interactions. All non-covalent interactions, based on reduced density gradient surfaces, were identified and calculated for better understanding of the adsorption mechanism. Moreover, the significance of charge separation by inducing boron and nitrogen atoms is emphasized and special attention is paid to the z-component of the dipole moment of sumanene derivatives.

引用

页码：2859 / 2870

页数：12

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