Aslanzadeh Saeed
Faculty of Science, Technical Vocational University, P.O. Box 13736-36471, Tehran, Iran.
J Mol Model. 2016 Jul;22(7):160. doi: 10.1007/s00894-016-3032-y. Epub 2016 Jun 18.
Metal doped ZnO nanomaterials have attracted considerable attention as a chemical sensor for toxic gases. Here, the electronic sensitivity of pristine and Sc-, Ti-, V-, Cr-, Mn-, and Fe-doped Zn12O12 nanoclusters toward CO gas is investigated using density functional theory calculations. It is found that replacing a Zn atom by a Sc or Ti atom does not change the sensitivity of cluster but doping V and Cr atoms significantly increase the sensitivity. Also, Mn, or Fe doping slightly improves the sensitivity. It is predicted that among all, the Cr-doped ZnO cluster may be the most favorable sensor for CO detection because its electrical conductivity considerably changes after the CO adsorption, thereby, generating an electrical signal. The calculated Gibbs free energy change for the adsorption of CO molecule on the Cr-doped cluster is about -51.2 kcal mol(-1) at 298.15 K and 1 atm, and the HOMO-LUMO gap of the adsorbent is changed by about 117.8 %.
金属掺杂的ZnO纳米材料作为有毒气体的化学传感器已引起了广泛关注。在此，使用密度泛函理论计算研究了原始的以及Sc、Ti、V、Cr、Mn和Fe掺杂的Zn12O12纳米团簇对CO气体的电子灵敏度。研究发现，用Sc或Ti原子取代Zn原子不会改变团簇的灵敏度，但掺杂V和Cr原子会显著提高灵敏度。此外，Mn或Fe掺杂会略微提高灵敏度。据预测，在所有这些中，Cr掺杂的ZnO团簇可能是用于CO检测的最有利传感器，因为其在CO吸附后电导率会发生显著变化，从而产生电信号。在298.15 K和1 atm下，CO分子吸附在Cr掺杂团簇上的计算吉布斯自由能变化约为-51.2 kcal mol(-1)，吸附剂的HOMO-LUMO能隙变化约为117.8%。
