{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,18]],"date-time":"2026-05-18T04:41:17Z","timestamp":1779079277532,"version":"3.51.4"},"reference-count":53,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2021,4,16]],"date-time":"2021-04-16T00:00:00Z","timestamp":1618531200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:p>Based on the first principles of density functional theory, the adsorption behavior of H<jats:sub>2<\/jats:sub>CO on original monolayer MoS<jats:sub>2<\/jats:sub> and Zn doped monolayer MoS<jats:sub>2<\/jats:sub> was studied. The results show that the adsorption of H<jats:sub>2<\/jats:sub>CO on the original monolayer MoS<jats:sub>2<\/jats:sub> is very weak, and the electronic structure of the substrate changes little after adsorption. A new kind of surface single cluster catalyst was formed after Zn doped monolayer MoS<jats:sub>2<\/jats:sub>, where the ZnMo<jats:sub>3<\/jats:sub> small clusters made the surface have high selectivity. The adsorption behavior of H<jats:sub>2<\/jats:sub>CO on Zn doped monolayer MoS<jats:sub>2<\/jats:sub> can be divided into two situations. When the H-end of H<jats:sub>2<\/jats:sub>CO molecule in the adsorption structure is downward, the adsorption energy is only 0.11 and 0.15\u00a0eV and the electronic structure of adsorbed substrate changes smaller. When the O-end of H<jats:sub>2<\/jats:sub>CO molecule is downward, the interaction between H<jats:sub>2<\/jats:sub>CO and the doped MoS<jats:sub>2<\/jats:sub> is strong leading to the chemical adsorption with the adsorption energy of 0.80 and 0.98\u00a0eV. For the O-end-down structure, the adsorption obviously introduces new impurity states into the band gap or results in the redistribution of the original impurity states. All of these may lead to the change of the chemical properties of the doped MoS<jats:sub>2<\/jats:sub> monolayer, which can be used to detect the adsorbed H<jats:sub>2<\/jats:sub>CO molecules. The results show that the introduction of appropriate dopant may be a feasible method to improve the performance of MoS<jats:sub>2<\/jats:sub> gas sensor.<\/jats:p>","DOI":"10.3389\/fchem.2020.605311","type":"journal-article","created":{"date-parts":[[2021,4,16]],"date-time":"2021-04-16T18:52:44Z","timestamp":1618599164000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":23,"title":["Formaldehyde Molecules Adsorption on Zn Doped Monolayer MoS2: A First-Principles Calculation"],"prefix":"10.3389","volume":"8","author":[{"given":"Huili","family":"Li","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ling","family":"Fu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chaozheng","family":"He","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jinrong","family":"Huo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Houyong","family":"Yang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tingyue","family":"Xie","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guozheng","family":"Zhao","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guohui","family":"Dong","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1965","published-online":{"date-parts":[[2021,4,16]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"38656","DOI":"10.1039\/c8ra07638c","article-title":"Inorganic molecule (O2, NO) adsorption on nitrogen- and phosphorus-doped MoS2 monolayer using first principle calculations","volume":"8","author":"Abbas","year":"2018","journal-title":"RSC Adv."},{"key":"B2","doi-asserted-by":"publisher","first-page":"26","DOI":"10.1016\/j.synthmet.2018.11.012","article-title":"Adsorption of phenol, hydrazine and thiophene on stanene monolayers: a computational investigation","volume":"247","author":"Abbasi","year":"2019","journal-title":"Synth. 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