First principles investigation of oxygen adsorptions on hydrogen-terminated ZnO graphene-like nanosheets

被引：10

作者：

Kaewruksa, Benjawan ^{[1
]}

Ruangpornvisuti, Vithaya ^{[1
]}

机构：

[1] Chulalongkorn Univ, Dept Chem, Fac Sci, Bangkok 10330, Thailand

来源：

JOURNAL OF MOLECULAR MODELING | 2012年 / 18卷 / 04期

关键词：

Adsorption energy; DFT; Oxygen adsorption; ZnOGLNS; ZnO-nanosheets; EFFECTIVE CORE POTENTIALS; SET SUPERPOSITION ERROR; AB-INITIO; MOLECULAR CALCULATIONS; H-2; INTERACTION; ZINC-OXIDE; SURFACES; WATER; 1ST-PRINCIPLES; NANOWIRES;

D O I：

10.1007/s00894-011-1168-3

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

The structures of ZnO graphene-like nanosheets (ZnOGLNS), i.e., ZnO aromatic-like (AL-ZnONS), naphthalene-like (NLL-ZnONS), pyrene-like (PRL-ZnONS), coronene-like (CNL-ZnONS) and circumcoronene-like (CCL-ZnONS) and their oxygen adsorptions were obtained using the B3LYP/LanL2DZ method. Adsorption energies of O-2 on AL-ZnONS, NLL-ZnONS, PRL-ZnONS, CNL-ZnONS and CCL-ZnONS are reported. The bond strengths of the most inner Zn-O bonds of ZnOGLNSs are in order: CCL-ZnONS > CNL-ZnONS > PRL-ZnONS. It was found that chemisorptions of O-2 occur on the hydride atoms of zinc-hydride in the ZnOGLNSs. Physisorptions of O-2 only occurring over the plane of ZnOGLNS were found. All the ZnOGLNSs are oxygen sensitive materials and would be developed to be oxygen sensor based on electrical conductivity.

引用

页码：1447 / 1454

页数：8

共 48 条

[1] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].