Muz İskender, Kurban Mustafa
Department of Mathematics and Science Education, Nevşehir Hacı Bektaş Veli University, Nevşehir, Turkey.
Department of Electrical and Electronics Engineering, Kırşehir Ahi Evran University, Kırşehir, Turkey.
J Comput Chem. 2022 Oct 15;43(27):1839-1847. doi: 10.1002/jcc.26986. Epub 2022 Aug 29.
We have investigated the adsorption of CH and CO gases on zinc oxide nanoclusters (ZnO NCs) using density functional theory (DFT). It was found that the CH tends to be physically adsorbed on the surface of all the ZnO NCs with adsorption energy in the range -11 to -14 kcal/mol. Even though, the CO is favorably chemisorbed on the Zn O and Zn O NCs, with adsorption energy about -38 kcal/mol at B3LYP/6-311G(d,p) level of theory. When the CH and CO gases are adsorbed on the ZnO NCs, their electrical conductivities are decreased, and thus the studied ZnO NCs do not generate an electrical signal in the presence of CH and CO gases. Interestingly, both pure and gas adsorbed Zn O NC exhibited more favorable electronic and reactive properties than other NCs. Comparison of the structural, electronic, and optical data predicted by DFT/B3LYP and TD-DFT/CAM-B3LYP calculations with those experimentally obtained show good agreement.
我们利用密度泛函理论（DFT）研究了CH和CO气体在氧化锌纳米团簇（ZnO NCs）上的吸附情况。研究发现，CH倾向于物理吸附在所有ZnO NCs的表面，吸附能在-11至-14 kcal/mol范围内。尽管如此，CO在ZnO和ZnO NCs上更倾向于化学吸附，在B3LYP/6-311G(d,p)理论水平下吸附能约为-38 kcal/mol。当CH和CO气体吸附在ZnO NCs上时，它们的电导率会降低，因此所研究的ZnO NCs在存在CH和CO气体时不会产生电信号。有趣的是，无论是纯的还是吸附了气体的ZnO NC，都比其他纳米团簇表现出更有利的电子和反应特性。DFT/B3LYP和TD-DFT/CAM-B3LYP计算预测的结构、电子和光学数据与实验获得的数据比较显示出良好的一致性。
