Adsorption and sensing performances of Rh-embedded PtSe2 monolayer upon CO and HCHO in dry-type reactors: A first-principles study

• Published in: Chemical physics Vol. 562; p. 111652
• Main Authors: Zhao, Qi, Li, Songyuan, Man, Yuyan, Li, Suya, Li, Lin, Li, Nan, Ning, Qi
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-10-2022
• Subjects: Dry-type reactors; First-principle theory; Gas sensing; Rh-PtSe2 monolayer; Dry-type reactors; First-principle theory; Gas sensing; Rh-PtSe2 monolayer
• ISSN: 0301-0104
• DOI: 10.1016/j.chemphys.2022.111652

•Rh-embedding behaviors on a pristine PtSe2 monolayer are studied.•The sensing mechanisms of Rh-PtSe2 monolayer upon CO and HCHO are expounded.•The sensing potential of Rh-PtSe2 monolayer in dry-type reactors is explored.
Based on the first-principles method, we theoretically analyze the Rh-embedded PtSe2 (Rh-PtSe2) monolayer as a potential gas sensor in this paper, for detection of CO and HCHO in the dry-type reactor to evaluate its operation status. The Rh-embedding behavior is performed by substituting a Se atom at the topmost Se layer of the pristine PtSe2 monolayer, and we find that the Rh atom can be stably and energy-favorably embedded in the PtSe2 monolayer with the formation energy (Eform) of −0.53 eV. Chemisorption is identified for the CO and HCHO system, with the adsorption energy (Ead) as −1.89 and −1.05 eV, respectively. The electronic property analysis reveals that the Rh-PtSe2 monolayer can be a promising resistance-type sensor or a field-effect transistor sensor for detection of two gas species, with good sensing response or selectivity. This theoretical work can pave the way to further investigate the sensing application of Rh-PtSe2 monolayer upon toxic gases in the dry-type reactors, and related experimental research can verify our findings and to confirm that Rh-PtSe2 monolayer is a promising sensing candidate to evaluate the operation status of the dry-type reactors in the power system.