Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Soumya V. Menon, Anjan Kumar, Bharti Kumari, Rajni Verma, G. V. Siva Prasad, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ahmed Naser Faisal, Muthna kereem
{"title":"丙烯醛（C3H4O）分子与新型tial3掺杂MoS2纳米片相互作用的理论研究","authors":"Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Soumya V. Menon, Anjan Kumar, Bharti Kumari, Rajni Verma, G. V. Siva Prasad, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ahmed Naser Faisal, Muthna kereem","doi":"10.1007/s10450-024-00556-6","DOIUrl":null,"url":null,"abstract":"<div><p>In the present study, the capability of Al, Si, P doped and novel TiAl<sub>3</sub> decorated MoS<sub>2</sub> nanosheet for sensing and adsorption of the acrolein molecule has been scrutinized through the periodic density functional theory. The changes in the energy gap after trapping acrolein molecule can be regarded as a positive factor for analyzing the electrical response of the sensor material. The adsorption energies on the doped MoS<sub>2</sub> nanosheets are higher than those on the pure nanosheets, indicating the principal influence of doping on the adsorption efficiency of substrate. Among the Al, Si and P doped MoS<sub>2</sub> systems, the highest value of adsorption energy (-0.92 eV) was observed for the Si-doped nanosheet. Also, the TiAl<sub>3</sub> decorated MoS<sub>2</sub> nanosheet exhibits a very strong adsorption effect on the acrolein molecule with considerable energy of -3.76 eV. The charge density differences for the interaction of acrolein with doped MoS<sub>2</sub> substrates were analyzed to search for the changes occurred at the adsorption region. Based on the obtained results, we can propose the TiAl<sub>3</sub> decorated MoS<sub>2</sub> substrates as potential sensors of acrolein molecules.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 1","pages":""},"PeriodicalIF":3.0000,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Theoretical investigation of the interaction between acrolein (C3H4O) molecule and novel TiAl3-doped MoS2 nanosheets\",\"authors\":\"Farag M. A. Altalbawy, Mohammed Ayad Alboreadi, Soumya V. Menon, Anjan Kumar, Bharti Kumari, Rajni Verma, G. V. Siva Prasad, Zainab Ahmed Hamodi, Hussein Ghafel Shakie, Ahmed Naser Faisal, Muthna kereem\",\"doi\":\"10.1007/s10450-024-00556-6\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>In the present study, the capability of Al, Si, P doped and novel TiAl<sub>3</sub> decorated MoS<sub>2</sub> nanosheet for sensing and adsorption of the acrolein molecule has been scrutinized through the periodic density functional theory. The changes in the energy gap after trapping acrolein molecule can be regarded as a positive factor for analyzing the electrical response of the sensor material. The adsorption energies on the doped MoS<sub>2</sub> nanosheets are higher than those on the pure nanosheets, indicating the principal influence of doping on the adsorption efficiency of substrate. Among the Al, Si and P doped MoS<sub>2</sub> systems, the highest value of adsorption energy (-0.92 eV) was observed for the Si-doped nanosheet. Also, the TiAl<sub>3</sub> decorated MoS<sub>2</sub> nanosheet exhibits a very strong adsorption effect on the acrolein molecule with considerable energy of -3.76 eV. The charge density differences for the interaction of acrolein with doped MoS<sub>2</sub> substrates were analyzed to search for the changes occurred at the adsorption region. Based on the obtained results, we can propose the TiAl<sub>3</sub> decorated MoS<sub>2</sub> substrates as potential sensors of acrolein molecules.</p></div>\",\"PeriodicalId\":458,\"journal\":{\"name\":\"Adsorption\",\"volume\":\"31 1\",\"pages\":\"\"},\"PeriodicalIF\":3.0000,\"publicationDate\":\"2024-12-04\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Adsorption\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s10450-024-00556-6\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Adsorption","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s10450-024-00556-6","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Theoretical investigation of the interaction between acrolein (C3H4O) molecule and novel TiAl3-doped MoS2 nanosheets
In the present study, the capability of Al, Si, P doped and novel TiAl3 decorated MoS2 nanosheet for sensing and adsorption of the acrolein molecule has been scrutinized through the periodic density functional theory. The changes in the energy gap after trapping acrolein molecule can be regarded as a positive factor for analyzing the electrical response of the sensor material. The adsorption energies on the doped MoS2 nanosheets are higher than those on the pure nanosheets, indicating the principal influence of doping on the adsorption efficiency of substrate. Among the Al, Si and P doped MoS2 systems, the highest value of adsorption energy (-0.92 eV) was observed for the Si-doped nanosheet. Also, the TiAl3 decorated MoS2 nanosheet exhibits a very strong adsorption effect on the acrolein molecule with considerable energy of -3.76 eV. The charge density differences for the interaction of acrolein with doped MoS2 substrates were analyzed to search for the changes occurred at the adsorption region. Based on the obtained results, we can propose the TiAl3 decorated MoS2 substrates as potential sensors of acrolein molecules.
期刊介绍：
The journal Adsorption provides authoritative information on adsorption and allied fields to scientists, engineers, and technologists throughout the world. The information takes the form of peer-reviewed articles, R&D notes, topical review papers, tutorial papers, book reviews, meeting announcements, and news.
Coverage includes fundamental and practical aspects of adsorption: mathematics, thermodynamics, chemistry, and physics, as well as processes, applications, models engineering, and equipment design.
Among the topics are Adsorbents: new materials, new synthesis techniques, characterization of structure and properties, and applications; Equilibria: novel theories or semi-empirical models, experimental data, and new measurement methods; Kinetics: new models, experimental data, and measurement methods. Processes: chemical, biochemical, environmental, and other applications, purification or bulk separation, fixed bed or moving bed systems, simulations, experiments, and design procedures.
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