Matches in SemOpenAlex for { <https://semopenalex.org/work/W2913691104> ?p ?o ?g. }
- W2913691104 endingPage "905" @default.
- W2913691104 startingPage "896" @default.
- W2913691104 abstract "Abstract In this paper, the adsorption and degradation mechanism of metronidazole on TiO2 (101) and (001) surfaces was elucidated at DFT level. The adsorption stability of metronidazole on the surface of anatase was studied under the condition of vacuum and neutral aqueous solvent respectively, and the most stable adsorption configuration was optimized theoretically. It was found that metronidazole could be adsorbed on the surface of TiO2 under both conditions. The hydrogen bond generated by the adsorption process can enhance the stability of the adsorption structure. The surface adsorption made the C N bond length of metronidazole longer, which could facilitate the reaction of open-loop degradation. The mechanism of ring-opening degradation of metronidazole on two surfaces of TiO2 was also studied. It was found that the activation energy of the degradation reaction of metronidazole on the crystal plane of TiO2 was decreased under the condition of water solvent, which indicated that the solvent condition could promote the degradation of metronidazole. The utilization efficiency of different crystal planes of TiO2 in the visible light and predicted the photocatalysis were achieved. The study found that TiO2 (101) crystal plane catalytic degradation of metronidazole has high visible light utilization rate, explaining the experimental results." @default.
- W2913691104 created "2019-02-21" @default.
- W2913691104 creator A5003799076 @default.
- W2913691104 creator A5006192035 @default.
- W2913691104 creator A5016250718 @default.
- W2913691104 creator A5024867236 @default.
- W2913691104 creator A5027629141 @default.
- W2913691104 date "2019-06-01" @default.
- W2913691104 modified "2023-10-10" @default.
- W2913691104 title "Adsorption characteristics and degradation mechanism of metronidazole on the surface of photocatalyst TiO2: A theoretical study" @default.
- W2913691104 cites W1909588918 @default.
- W2913691104 cites W1964966119 @default.
- W2913691104 cites W1966792574 @default.
- W2913691104 cites W1976140311 @default.
- W2913691104 cites W1981368803 @default.
- W2913691104 cites W1984894027 @default.
- W2913691104 cites W1990652942 @default.
- W2913691104 cites W2008191678 @default.
- W2913691104 cites W2018145940 @default.
- W2913691104 cites W2019465613 @default.
- W2913691104 cites W2022693846 @default.
- W2913691104 cites W2031215930 @default.
- W2913691104 cites W2039153263 @default.
- W2913691104 cites W2039948490 @default.
- W2913691104 cites W2043327592 @default.
- W2913691104 cites W2052227661 @default.
- W2913691104 cites W2053604067 @default.
- W2913691104 cites W2055563809 @default.
- W2913691104 cites W2056144244 @default.
- W2913691104 cites W2062004110 @default.
- W2913691104 cites W2073831369 @default.
- W2913691104 cites W2084569396 @default.
- W2913691104 cites W2093539142 @default.
- W2913691104 cites W2210173454 @default.
- W2913691104 cites W2319813775 @default.
- W2913691104 cites W2329441048 @default.
- W2913691104 cites W2472480153 @default.
- W2913691104 cites W2520785703 @default.
- W2913691104 cites W2560818260 @default.
- W2913691104 cites W2596937610 @default.
- W2913691104 cites W2746355007 @default.
- W2913691104 cites W2754998128 @default.
- W2913691104 cites W2791112526 @default.
- W2913691104 cites W2801762928 @default.
- W2913691104 cites W2804106923 @default.
- W2913691104 cites W2891211938 @default.
- W2913691104 cites W2951739252 @default.
- W2913691104 cites W3082281999 @default.
- W2913691104 cites W969309861 @default.
- W2913691104 doi "https://doi.org/10.1016/j.apsusc.2019.02.052" @default.
- W2913691104 hasPublicationYear "2019" @default.
- W2913691104 type Work @default.
- W2913691104 sameAs 2913691104 @default.
- W2913691104 citedByCount "27" @default.
- W2913691104 countsByYear W29136911042019 @default.
- W2913691104 countsByYear W29136911042020 @default.
- W2913691104 countsByYear W29136911042021 @default.
- W2913691104 countsByYear W29136911042022 @default.
- W2913691104 countsByYear W29136911042023 @default.
- W2913691104 crossrefType "journal-article" @default.
- W2913691104 hasAuthorship W2913691104A5003799076 @default.
- W2913691104 hasAuthorship W2913691104A5006192035 @default.
- W2913691104 hasAuthorship W2913691104A5016250718 @default.
- W2913691104 hasAuthorship W2913691104A5024867236 @default.
- W2913691104 hasAuthorship W2913691104A5027629141 @default.
- W2913691104 hasConcept C121332964 @default.
- W2913691104 hasConcept C127413603 @default.
- W2913691104 hasConcept C147789679 @default.
- W2913691104 hasConcept C150394285 @default.
- W2913691104 hasConcept C161790260 @default.
- W2913691104 hasConcept C178790620 @default.
- W2913691104 hasConcept C185592680 @default.
- W2913691104 hasConcept C192562407 @default.
- W2913691104 hasConcept C2777396551 @default.
- W2913691104 hasConcept C2779679103 @default.
- W2913691104 hasConcept C41008148 @default.
- W2913691104 hasConcept C42360764 @default.
- W2913691104 hasConcept C501593827 @default.
- W2913691104 hasConcept C55493867 @default.
- W2913691104 hasConcept C62520636 @default.
- W2913691104 hasConcept C65165184 @default.
- W2913691104 hasConcept C76155785 @default.
- W2913691104 hasConcept C89611455 @default.
- W2913691104 hasConceptScore W2913691104C121332964 @default.
- W2913691104 hasConceptScore W2913691104C127413603 @default.
- W2913691104 hasConceptScore W2913691104C147789679 @default.
- W2913691104 hasConceptScore W2913691104C150394285 @default.
- W2913691104 hasConceptScore W2913691104C161790260 @default.
- W2913691104 hasConceptScore W2913691104C178790620 @default.
- W2913691104 hasConceptScore W2913691104C185592680 @default.
- W2913691104 hasConceptScore W2913691104C192562407 @default.
- W2913691104 hasConceptScore W2913691104C2777396551 @default.
- W2913691104 hasConceptScore W2913691104C2779679103 @default.
- W2913691104 hasConceptScore W2913691104C41008148 @default.
- W2913691104 hasConceptScore W2913691104C42360764 @default.
- W2913691104 hasConceptScore W2913691104C501593827 @default.
- W2913691104 hasConceptScore W2913691104C55493867 @default.
- W2913691104 hasConceptScore W2913691104C62520636 @default.