{"title":"原始和 M-封装（M = Li、Na、K）B12N12 纳米包对环丙沙星、左氧氟沙星、莫西沙星、地氟沙星和氧氟沙星抗生素吸附性能的量子化学见解","authors":"","doi":"10.1016/j.diamond.2024.111463","DOIUrl":null,"url":null,"abstract":"<div><p>The adsorption behavior of fluoroquinolone (FQ) antibiotics, including ciprofloxacin (C<sub>17</sub>H<sub>18</sub>FN<sub>3</sub>O<sub>3</sub>), levofloxacin (C<sub>18</sub>H<sub>20</sub>FN<sub>3</sub>O<sub>4</sub>), moxifloxacin (C<sub>21</sub>H<sub>24</sub>FN<sub>3</sub>O<sub>4</sub>), delafloxacin (C<sub>18</sub>H<sub>12</sub>ClF<sub>3</sub>N<sub>4</sub>O<sub>4</sub>) and ofloxacin (C<sub>18</sub>H<sub>20</sub>FN<sub>3</sub>O<sub>4</sub>) onto the surface of pristine and M-encapsulated B<sub>12</sub>N<sub>12</sub> (M = Li, Na and K) nanocages are studied using dispersion corrected density functional theory (DFT<img>D) calculations. The potential use of these nanomaterials for effective removal of FQ was systematically investigated in this study. Metal-encapsulated cages exhibit higher adsorption energies, making them favorable candidates for the removal of FQs from water. Results reveal that the desorption mechanism facilitated the efficient release of FQ from Li-B<sub>12</sub>N<sub>12</sub> and Na-B<sub>12</sub>N<sub>12</sub> nanocages in acidic medium. The outcomes provide a novel insight for future research on the adsorption mechanisms of pharmaceuticals on boron nitride-based nanomaterials.</p></div>","PeriodicalId":11266,"journal":{"name":"Diamond and Related Materials","volume":null,"pages":null},"PeriodicalIF":4.3000,"publicationDate":"2024-08-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Quantum chemical insights into the adsorption performance of pristine and M-encapsulated (M = Li, Na, K) B12N12 nanocages toward ciprofloxacin, levofloxacin, moxifloxacin, delafloxacin and ofloxacin antibiotics\",\"authors\":\"\",\"doi\":\"10.1016/j.diamond.2024.111463\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The adsorption behavior of fluoroquinolone (FQ) antibiotics, including ciprofloxacin (C<sub>17</sub>H<sub>18</sub>FN<sub>3</sub>O<sub>3</sub>), levofloxacin (C<sub>18</sub>H<sub>20</sub>FN<sub>3</sub>O<sub>4</sub>), moxifloxacin (C<sub>21</sub>H<sub>24</sub>FN<sub>3</sub>O<sub>4</sub>), delafloxacin (C<sub>18</sub>H<sub>12</sub>ClF<sub>3</sub>N<sub>4</sub>O<sub>4</sub>) and ofloxacin (C<sub>18</sub>H<sub>20</sub>FN<sub>3</sub>O<sub>4</sub>) onto the surface of pristine and M-encapsulated B<sub>12</sub>N<sub>12</sub> (M = Li, Na and K) nanocages are studied using dispersion corrected density functional theory (DFT<img>D) calculations. The potential use of these nanomaterials for effective removal of FQ was systematically investigated in this study. Metal-encapsulated cages exhibit higher adsorption energies, making them favorable candidates for the removal of FQs from water. Results reveal that the desorption mechanism facilitated the efficient release of FQ from Li-B<sub>12</sub>N<sub>12</sub> and Na-B<sub>12</sub>N<sub>12</sub> nanocages in acidic medium. The outcomes provide a novel insight for future research on the adsorption mechanisms of pharmaceuticals on boron nitride-based nanomaterials.</p></div>\",\"PeriodicalId\":11266,\"journal\":{\"name\":\"Diamond and Related Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.3000,\"publicationDate\":\"2024-08-02\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Diamond and Related Materials\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0925963524006769\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, COATINGS & FILMS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Diamond and Related Materials","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0925963524006769","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, COATINGS & FILMS","Score":null,"Total":0}
Quantum chemical insights into the adsorption performance of pristine and M-encapsulated (M = Li, Na, K) B12N12 nanocages toward ciprofloxacin, levofloxacin, moxifloxacin, delafloxacin and ofloxacin antibiotics
The adsorption behavior of fluoroquinolone (FQ) antibiotics, including ciprofloxacin (C17H18FN3O3), levofloxacin (C18H20FN3O4), moxifloxacin (C21H24FN3O4), delafloxacin (C18H12ClF3N4O4) and ofloxacin (C18H20FN3O4) onto the surface of pristine and M-encapsulated B12N12 (M = Li, Na and K) nanocages are studied using dispersion corrected density functional theory (DFTD) calculations. The potential use of these nanomaterials for effective removal of FQ was systematically investigated in this study. Metal-encapsulated cages exhibit higher adsorption energies, making them favorable candidates for the removal of FQs from water. Results reveal that the desorption mechanism facilitated the efficient release of FQ from Li-B12N12 and Na-B12N12 nanocages in acidic medium. The outcomes provide a novel insight for future research on the adsorption mechanisms of pharmaceuticals on boron nitride-based nanomaterials.
期刊介绍：
DRM is a leading international journal that publishes new fundamental and applied research on all forms of diamond, the integration of diamond with other advanced materials and development of technologies exploiting diamond. The synthesis, characterization and processing of single crystal diamond, polycrystalline films, nanodiamond powders and heterostructures with other advanced materials are encouraged topics for technical and review articles. In addition to diamond, the journal publishes manuscripts on the synthesis, characterization and application of other related materials including diamond-like carbons, carbon nanotubes, graphene, and boron and carbon nitrides. Articles are sought on the chemical functionalization of diamond and related materials as well as their use in electrochemistry, energy storage and conversion, chemical and biological sensing, imaging, thermal management, photonic and quantum applications, electron emission and electronic devices.
The International Conference on Diamond and Carbon Materials has evolved into the largest and most well attended forum in the field of diamond, providing a forum to showcase the latest results in the science and technology of diamond and other carbon materials such as carbon nanotubes, graphene, and diamond-like carbon. Run annually in association with Diamond and Related Materials the conference provides junior and established researchers the opportunity to exchange the latest results ranging from fundamental physical and chemical concepts to applied research focusing on the next generation carbon-based devices.
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