Adsorption and sensing performances of Rh-embedded PtSe 2 monolayer upon CO and HCHO in dry-type reactors: A first-principles study
Chemical Physics, ISSN: 0301-0104, Vol: 562, Page: 111652
2022
- 5Citations
- 2Captures
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Article Description
Based on the first-principles method, we theoretically analyze the Rh-embedded PtSe 2 (Rh-PtSe 2 ) 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 PtSe 2 monolayer, and we find that the Rh atom can be stably and energy-favorably embedded in the PtSe 2 monolayer with the formation energy ( E form ) of −0.53 eV. Chemisorption is identified for the CO and HCHO system, with the adsorption energy ( E ad ) as −1.89 and −1.05 eV, respectively. The electronic property analysis reveals that the Rh-PtSe 2 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-PtSe 2 monolayer upon toxic gases in the dry-type reactors, and related experimental research can verify our findings and to confirm that Rh-PtSe 2 monolayer is a promising sensing candidate to evaluate the operation status of the dry-type reactors in the power system.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0301010422002075; http://dx.doi.org/10.1016/j.chemphys.2022.111652; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85134236374&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0301010422002075; https://dx.doi.org/10.1016/j.chemphys.2022.111652
Elsevier BV
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