Bautista Hernández A, Anota E Chigo, Carrillo F Severiano, Cuchillo O Vázquez, Villanueva M Salazar
Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería, Apdo. Postal J-39, Puebla, Pue, 72570, Mexico.
Benemérita Universidad Autónoma de Puebla, Facultad de Ingeniería Química, Ciudad Universitaria, San Manuel, Puebla, Código Postal 72570, Mexico.
J Mol Graph Model. 2022 Dec;117:108316. doi: 10.1016/j.jmgm.2022.108316. Epub 2022 Sep 1.
In order to obtain an adsorption tendency of H, CO and CO molecules on (TiO) n = 15-20 clusters, DFT calculations were carried out to evaluate the interaction among these systems. The (TiO) cluster emerges as the best candidate to storage these chemical species. Then, two adsorption sites were considered to attach these molecules onto (TiO) cluster: through of surface formed by i) titanium and ii) oxygen atoms, respectively. The adsorption energy values are more favored for case 1 than the case 2, due to short distances between titanium atom and these chemical species. In this sense, the larger values of chemisorption are related to great decreasing of values of vibrational modes for gases isolated respect to those bonded to bare cluster. In general, the values of electronic gap do not suffer drastic changes, however the HOMO iso-surfaces are displayed in different way for both cases, and LUMO is located at center of cluster for the whole set of systems analyzed in this study. The electronic transference occurs from chemical species toward atoms at adsorption site, in all systems. These results reveal that this (TiO) cluster is good candidate to storage or sense different kind of gases; thereby, this system can be used as a hydrogen storage device for energy green applications.
为了获得H、CO和CO分子在(TiO)n = 15 - 20团簇上的吸附倾向，进行了密度泛函理论(DFT)计算以评估这些体系之间的相互作用。(TiO)团簇成为存储这些化学物质的最佳候选者。然后，考虑了两个吸附位点将这些分子附着到(TiO)团簇上：分别通过由i)钛和ii)氧原子形成的表面。由于钛原子与这些化学物质之间的距离较短，吸附能值在情况1中比情况2更有利。从这个意义上说，化学吸附的较大值与相对于键合到裸团簇上的气体，孤立气体振动模式值的大幅降低有关。一般来说，电子能隙值不会发生剧烈变化，然而，两种情况下HOMO等势面的显示方式不同，并且在本研究分析的整个体系中，LUMO位于团簇中心。在所有体系中，电子转移都从化学物质向吸附位点的原子发生。这些结果表明，这种(TiO)团簇是存储或传感不同种类气体的良好候选者；因此，该体系可作为用于绿色能源应用的储氢装置。
