Surface Properties of ZnS Nanoparticles: A Combined DFT and Experimental Study

被引：29

作者：

Balantseva, Elena ^{[1
,2
]}

Berlier, Gloria ^{[1
,2
]}

Camino, Bruno ^{[3
]}

Lessio, Martina ^{[4
]}

Ferrari, Anna Maria ^{[1
,2
]}

机构：

[1] Univ Turin, Dipartimento Chim, I-10125 Turin, Italy

[2] Univ Turin, NIS Nanostruct Interfaces & Surfaces Ctr, I-10125 Turin, Italy

[3] Univ London Imperial Coll Sci Technol & Med, Dept Chem, South Kensington London SW7 2AZ, England

[4] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 41期

关键词：

ULTRAVIOLET-LIGHT SENSORS; ELECTRON-SPIN-RESONANCE; ZINC-SULFIDE; VISIBLE-LIGHT; CO ADSORPTION; OPTICAL-PROPERTIES; FT-IR; NANOSTRUCTURES; NANOCRYSTALS; TEMPERATURE;

D O I：

10.1021/jp507963y

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：

Carbon monoxide adsorption on nanosize ZnS has been investigated by FTIR spectroscopy and periodic DFT calculations. FTIR experiments show that CO adsorption on the zinc sulfide nanoparticles gives rise to a single main v(CO) band indicating that the majority of the exposed sites are on the same surface. Computed adsorption energies (-0.244/0.207 eV for the low and high coverage, respectively) and stretching frequencies (2182/2172 cm(1)) of CO adsorbed at the most stable (110) ZnS surface are in excellent agreement with observations (v(CO) = 2190/2168 cm(1)). CO is weakly bound to the Zn2+ Lewis acid surface site mainly through electrostatic interaction and a small contribution from s donation. The strength of surface Lewis sites in ZnS is lower with respect to ZnO.

引用

页码：23853 / 23862

页数：10

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