Mohamed J. Saadh, Nizomiddin Juraev, Mohammed Ahmed Mustafa, Anupam Yadav, Razan Nadhim Shaker, Karrar.R. Al-Shami, Ameer H. Al-Rubaye, Salima B. Alsaadi, Ahmed Elawady
{"title":"B3S 单层对 SO2、CS2、CO2、CH2O、H2O、C2H2 和 CF3H 等大气污染气体的吸附和传感理论研究","authors":"Mohamed J. Saadh, Nizomiddin Juraev, Mohammed Ahmed Mustafa, Anupam Yadav, Razan Nadhim Shaker, Karrar.R. Al-Shami, Ameer H. Al-Rubaye, Salima B. Alsaadi, Ahmed Elawady","doi":"10.1007/s11224-024-02370-w","DOIUrl":null,"url":null,"abstract":"<p>In the present work, with the aid of the density functional theory (DFT) method, we have investigated the possibility of applying the B<sub>3</sub>S monolayer (B3SML) for sensing and adsorption of some air pollutants containing SO<sub>2</sub>, CS<sub>2</sub>, CO<sub>2</sub>, CH<sub>2</sub>O, H<sub>2</sub>O, C<sub>2</sub>H<sub>2</sub>, and CF<sub>3</sub>H from the gaseous environment. The results showed that after the adsorption of SO<sub>2</sub>, H<sub>2</sub>O, and C<sub>2</sub>H<sub>2</sub> by B3SML, big changes took place which led to a decrease of the <i>λ</i><sub>max</sub> of each complex down to 1598.5 nm, 1418.0 nm, and 1580.0 nm, respectively. Therefore, the frequencies of the mentioned adsorption complexes rise and strong blueshifts occur. Moreover, the outcomes of the band gap estimations reveal that the B3SML could selectively detect the existence of C<sub>2</sub>H<sub>2</sub> with a clearer and stronger electronic signal compared to all other gases. In addition, this nanosheet is able to sense CS<sub>2</sub>, CH<sub>2</sub>O, SO<sub>2</sub>, and H<sub>2</sub>O with good signals. Hence, it could not recognize the difference between CH<sub>2</sub>O and SO<sub>2</sub> gases. Also, the results of the thermodynamic calculations indicate that B3SML would selectively adsorb and destruct SO<sub>2</sub>, C<sub>2</sub>H<sub>2</sub>, and H<sub>2</sub>O gases. Moreover, this sorbent could adsorb CH<sub>2</sub>O and CS<sub>2</sub> species, but it would approximately not adsorb CO<sub>2</sub> and CF<sub>3</sub>H.</p>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A theoretical study on adsorption and sensing of SO2, CS2, CO2, CH2O, H2O, C2H2, and CF3H air pollutant gases by B3S monolayer\",\"authors\":\"Mohamed J. Saadh, Nizomiddin Juraev, Mohammed Ahmed Mustafa, Anupam Yadav, Razan Nadhim Shaker, Karrar.R. Al-Shami, Ameer H. Al-Rubaye, Salima B. Alsaadi, Ahmed Elawady\",\"doi\":\"10.1007/s11224-024-02370-w\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>In the present work, with the aid of the density functional theory (DFT) method, we have investigated the possibility of applying the B<sub>3</sub>S monolayer (B3SML) for sensing and adsorption of some air pollutants containing SO<sub>2</sub>, CS<sub>2</sub>, CO<sub>2</sub>, CH<sub>2</sub>O, H<sub>2</sub>O, C<sub>2</sub>H<sub>2</sub>, and CF<sub>3</sub>H from the gaseous environment. The results showed that after the adsorption of SO<sub>2</sub>, H<sub>2</sub>O, and C<sub>2</sub>H<sub>2</sub> by B3SML, big changes took place which led to a decrease of the <i>λ</i><sub>max</sub> of each complex down to 1598.5 nm, 1418.0 nm, and 1580.0 nm, respectively. Therefore, the frequencies of the mentioned adsorption complexes rise and strong blueshifts occur. Moreover, the outcomes of the band gap estimations reveal that the B3SML could selectively detect the existence of C<sub>2</sub>H<sub>2</sub> with a clearer and stronger electronic signal compared to all other gases. In addition, this nanosheet is able to sense CS<sub>2</sub>, CH<sub>2</sub>O, SO<sub>2</sub>, and H<sub>2</sub>O with good signals. Hence, it could not recognize the difference between CH<sub>2</sub>O and SO<sub>2</sub> gases. Also, the results of the thermodynamic calculations indicate that B3SML would selectively adsorb and destruct SO<sub>2</sub>, C<sub>2</sub>H<sub>2</sub>, and H<sub>2</sub>O gases. Moreover, this sorbent could adsorb CH<sub>2</sub>O and CS<sub>2</sub> species, but it would approximately not adsorb CO<sub>2</sub> and CF<sub>3</sub>H.</p>\",\"PeriodicalId\":780,\"journal\":{\"name\":\"Structural Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.1000,\"publicationDate\":\"2024-08-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Structural Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1007/s11224-024-02370-w\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Structural Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s11224-024-02370-w","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
A theoretical study on adsorption and sensing of SO2, CS2, CO2, CH2O, H2O, C2H2, and CF3H air pollutant gases by B3S monolayer
In the present work, with the aid of the density functional theory (DFT) method, we have investigated the possibility of applying the B3S monolayer (B3SML) for sensing and adsorption of some air pollutants containing SO2, CS2, CO2, CH2O, H2O, C2H2, and CF3H from the gaseous environment. The results showed that after the adsorption of SO2, H2O, and C2H2 by B3SML, big changes took place which led to a decrease of the λmax of each complex down to 1598.5 nm, 1418.0 nm, and 1580.0 nm, respectively. Therefore, the frequencies of the mentioned adsorption complexes rise and strong blueshifts occur. Moreover, the outcomes of the band gap estimations reveal that the B3SML could selectively detect the existence of C2H2 with a clearer and stronger electronic signal compared to all other gases. In addition, this nanosheet is able to sense CS2, CH2O, SO2, and H2O with good signals. Hence, it could not recognize the difference between CH2O and SO2 gases. Also, the results of the thermodynamic calculations indicate that B3SML would selectively adsorb and destruct SO2, C2H2, and H2O gases. Moreover, this sorbent could adsorb CH2O and CS2 species, but it would approximately not adsorb CO2 and CF3H.
期刊介绍:
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
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