Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Zonish Zeb, Innocent Benjamin
{"title":"通过 DFT 计算探索磷钼酸与 CH3X(X= F、Cl 和 Br)的结合特性","authors":"Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Zonish Zeb, Innocent Benjamin","doi":"10.1007/s10876-024-02617-w","DOIUrl":null,"url":null,"abstract":"<p>This study investigates the potential use of phosphomolybdic acid (POM) as an adsorbate for hazardous organic gases (CH<sub>3</sub>X, where X = F, Cl, and Br). Density functional theory (DFT) is employed to analyze the interaction between POM and the gases. Structural optimization using the TPSSh/Lanl2Dz level of theory is performed to determine the stable configurations. The adsorption energy of CH<sub>3</sub>X on POM is calculated to understand the adsorption capabilities and identify the most favorable complex. The results show that CH<sub>3</sub>F/POM has two optimal adsorption sites, while CH<sub>3</sub>Br/POM has a larger bond distance and stronger adsorption energy. CH<sub>3</sub>Cl/POM exhibits three bonding sites. The HOMO-LUMO energy difference decreases after binding, indicating improved conductivity. QTAIM, bond order, and NCI analysis reveal the inter- and intramolecular interactions and bond characteristics. Overall, POM is found to be suitable for adsorbing these gases, especially CH<sub>3</sub>Br.</p>","PeriodicalId":618,"journal":{"name":"Journal of Cluster Science","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-04-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring the Binding Characteristics of Phosphomolybdic Acid with CH3X (X= F, Cl, and Br) via DFT Calculations\",\"authors\":\"Mohsen Doust Mohammadi, Faheem Abbas, Hitler Louis, Zonish Zeb, Innocent Benjamin\",\"doi\":\"10.1007/s10876-024-02617-w\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>This study investigates the potential use of phosphomolybdic acid (POM) as an adsorbate for hazardous organic gases (CH<sub>3</sub>X, where X = F, Cl, and Br). Density functional theory (DFT) is employed to analyze the interaction between POM and the gases. Structural optimization using the TPSSh/Lanl2Dz level of theory is performed to determine the stable configurations. The adsorption energy of CH<sub>3</sub>X on POM is calculated to understand the adsorption capabilities and identify the most favorable complex. The results show that CH<sub>3</sub>F/POM has two optimal adsorption sites, while CH<sub>3</sub>Br/POM has a larger bond distance and stronger adsorption energy. CH<sub>3</sub>Cl/POM exhibits three bonding sites. The HOMO-LUMO energy difference decreases after binding, indicating improved conductivity. QTAIM, bond order, and NCI analysis reveal the inter- and intramolecular interactions and bond characteristics. Overall, POM is found to be suitable for adsorbing these gases, especially CH<sub>3</sub>Br.</p>\",\"PeriodicalId\":618,\"journal\":{\"name\":\"Journal of Cluster Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7000,\"publicationDate\":\"2024-04-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Cluster Science\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1007/s10876-024-02617-w\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, INORGANIC & NUCLEAR\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Cluster Science","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s10876-024-02617-w","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
Exploring the Binding Characteristics of Phosphomolybdic Acid with CH3X (X= F, Cl, and Br) via DFT Calculations
This study investigates the potential use of phosphomolybdic acid (POM) as an adsorbate for hazardous organic gases (CH3X, where X = F, Cl, and Br). Density functional theory (DFT) is employed to analyze the interaction between POM and the gases. Structural optimization using the TPSSh/Lanl2Dz level of theory is performed to determine the stable configurations. The adsorption energy of CH3X on POM is calculated to understand the adsorption capabilities and identify the most favorable complex. The results show that CH3F/POM has two optimal adsorption sites, while CH3Br/POM has a larger bond distance and stronger adsorption energy. CH3Cl/POM exhibits three bonding sites. The HOMO-LUMO energy difference decreases after binding, indicating improved conductivity. QTAIM, bond order, and NCI analysis reveal the inter- and intramolecular interactions and bond characteristics. Overall, POM is found to be suitable for adsorbing these gases, especially CH3Br.
期刊介绍:
The journal publishes the following types of papers: (a) original and important research;
(b) authoritative comprehensive reviews or short overviews of topics of current
interest; (c) brief but urgent communications on new significant research; and (d)
commentaries intended to foster the exchange of innovative or provocative ideas, and
to encourage dialogue, amongst researchers working in different cluster
disciplines.