The effect of doping MoSe2 by clusters of noble metals on its adsorption for NH3

The development of industrial activities is associated with negative impacts on the quality of the environment including emission of hazardous gases. Therefore, it is critical to produce sensitive and selective gas detectors in order to monitor and maintain its good quality. This work investigates the effect of noble metal doping of MoSe2 on its adsorption of ammonia (NH3) gas. Pristine and noble metal doped MoSe2 structures are examined computationally using density functional theory (DFT). Clusters of timers of each Pt, Au, and Ag along with their combination are utilized for doping. The influence of doping MoSe2 structure on its adsorption energy and distance of NH3 gas, density of states (DOS), charge transfer between NH3 and the MoSe2 structures, and band structure is explored. When compared to the pristine structure, the doped MoSe2 structures reveal significant changes in electronic characteristics that are reflected on the DOS and band structures. New energy bands have evolved near to the Fermi level because of modifying the MoSe2 structure. The adsorption capacity of the doped structures is greatly enhanced due to incorporation of noble metals. Herein, the magnitude of adsorption energy increases and the adsorption distance deceases for NH3 gas. Consequently, the sensitivity is improved in comparison to the pristine structure. This study shows that noble metal doping of MoSe2 by clusters of trimers can be a useful approach for developing sensitive NH3 gas detectors. (c) 2022 The Author(s). Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Automated summary

This study investigates the effect of noble metal doping of MoSe2 on its adsorption of NH3 gas. It is found that the doped MoSe2 structures exhibit significant changes in electronic characteristics and greatly enhanced adsorption capacity compared to the pristine structure. The study suggests that noble metal doping of MoSe2 can be a useful approach for developing sensitive NH3 gas detectors.