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
收藏
页码：23853 / 23862
页数：10
相关论文
共 82 条
[11]   Adsorption of gases in multimolecular layers [J].
Brunauer, S ;
Emmett, PH ;
Teller, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1938, 60 :309-319
[12]   Probing the local structure of dilute Cu dopants in fluorescent ZnS nanocrystals using EXAFS [J].
Car, Brad ;
Medling, Scott ;
Corrado, Carley ;
Bridges, Frank ;
Zhang, Jin Z. .
NANOSCALE, 2011, 3 (10) :4182-4189
[13]   Theoretical investigation of the chemisorption of H2 and CO on the ZnO(10(1)over-bar0) surface [J].
Casarin, M ;
Maccato, C ;
Vittadini, A .
INORGANIC CHEMISTRY, 1998, 37 (21) :5482-5490
[14]   Modelling nano-clusters and nucleation [J].
Catlow, C. Richard A. ;
Bromley, Stefan T. ;
Hamad, Said ;
Mora-Fonz, Miguel ;
Sokol, Alexey A. ;
Woodley, Scott M. .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2010, 12 (04) :786-811
[15]   PREPARATION AND MECHANISM OF FORMATION OF SPHERICAL SUBMICROMETER ZINC-SULFIDE POWDERS [J].
CELIKKAYA, A ;
AKINC, M .
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1990, 73 (08) :2360-2365
[16]   Model oxide supported MoS2 HDS catalysts: structure and surface properties [J].
Cesano, Federico ;
Bertarione, Serena ;
Piovano, Andrea ;
Agostini, Giovanni ;
Rahman, Mohammed Mastabur ;
Groppo, Elena ;
Bonino, Francesca ;
Scarano, Domenica ;
Lamberti, Carlo ;
Bordiga, Silvia ;
Montanari, Luciano ;
Bonoldi, Lucia ;
Millini, Roberto ;
Zecchina, Adriano .
CATALYSIS SCIENCE & TECHNOLOGY, 2011, 1 (01) :123-136
[17]   Characterization of Primary Amine Capped CdSe, ZnSe, and ZnS Quantum Dots by FT-IR: Determination of Surface Bonding Interaction and Identification of Selective Desorption [J].
Cooper, Jason K. ;
Franco, Alexandra M. ;
Gul, Sheraz ;
Corrado, Carley ;
Zhang, Jin Z. .
LANGMUIR, 2011, 27 (13) :8486-8493
[18]   Structural and morphological transformations of textural porous zinc sulfide microspheres [J].
Emin, Saim ;
Lisjak, Darja ;
Pitcher, Michael ;
Valant, Matjaz .
MICROPOROUS AND MESOPOROUS MATERIALS, 2013, 165 :185-192
[19]   Shape- and size-controlled growth of ZnS nanostructures [J].
Fang, Xiaosheng ;
Bando, Yoshio ;
Ye, Changhui ;
Shen, Guozhen ;
Golberg, Dmitri .
JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (24) :8469-8474
[20]   ZnS nanostructures: From synthesis to applications [J].
Fang, Xiaosheng ;
Zhai, Tianyou ;
Gautam, Ujjal K. ;
Li, Liang ;
Wu, Limin ;
Bando, Yoshio ;
Golberg, Dmitri .
PROGRESS IN MATERIALS SCIENCE, 2011, 56 (02) :175-287
123456789