Speaker
Description
Over time, several research groups have focused on studying proposals to activate the surface of molybdenum disulfide (MoS$_2$) monolayer, which is almost inert in the pristine form [1]. Herein, we present a theoretical study that investigates the conformational behavior and chemical reactivity of a (ZnO)$_{12}$ nanobubble attached to a MoS$_{2}$-S defective monolayer [2,3]. Our analysis reveals that the nanobubble attaches to the monolayer via an O atom and two Zn atoms, activating the surface chemically as previously hypothesized based on an Au$_S$ defect.The adsorption energy, measured at approximately 3.38 eV, indicates strong chemisorption between the nanoparticle and the defective monolayer. Charge density difference maps illustrate significant charge transfer from the middle atomic layer of molybdenum atoms to the nanobubble. The moieties' primary contact points are Zn-S and Au-O bonds, with a bond length of 2.13 Å for Au-O. Analysis of the density of states (DOS) and projected DOS (PDOS) reveals overlapping orbitals of Au ($5d$), O ($2p$), and Zn ($3d$), indicating their involvement in the chemical bonding between the monolayer and the nanoparticle. The Zn-S bonds exhibit a covalent character due to charge accumulation. Also, surface functionalization with the semiconductor nanoparticle does not significantly alter the band gap in terms of magnetism. The incipient chemical activation of the MoS$_2$ monolayer, achieved by the extrinsic defect Au$_S$, was enhanced by the interaction with the semiconductor zinc-oxide nanobubble (ZnO)$_{12}$. A chemisorption process was evidenced after a conformational study carried out, within dispersion-corrected density functional theory (DFT).
Reference
[1] Ouyang, et al. (2016). Chemistry of Materials, 28(12), 4390-4396.
[2] Miralrio et al. (2018). Applied Surface Science, 455, 758-770.
[3] Flores‐Hidalgo et al. (2013). Journal of the Chinese Chemical Society, 60(8), 1082-1091.
This work was supported by
Computing resources under Projects No. LANCAD-UNAM-DGTIC-427 and No. LANCAD-UNAM-DGTIC-112.
DGAPA- UNAM (Dirección General de Asuntos del Personal Académico), México under Project No. PAPIIT-(IN105124).
| Keywords | DFT, MoS2, Zn12O12, CO adsorption |
|---|---|
| Author approval | I confirm |
| Author will attend | I confirm |