FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1852011644> ?p ?o ?g. }

• W1852011644 endingPage "1741" @default.
• W1852011644 startingPage "1733" @default.
• W1852011644 abstract "The structures and vibrational spectroscopic features of framework Ti(IV) species in Ti-MWW zeolite upon adsorption of H2O and NH3 were investigated by density functional theory. The calculations were carried out on cluster models up to 36 tetrahedra at the B3LYP/6-31G(d,p) level of theory. The calculated results indicate that both Ti(OSi)4 and Ti(OSi)3OH species can interact with H2O or NH3 molecules to form five-coordinated complexes. The Ti(OSi)3OH species has higher Lewis acidity and adsorbs the ligands more easily than Ti(OSi)4. The Ti-specific band is attributed to the collective vibration of the antisymmetric stretching of Ti–O–Si bonds. The vibrational frequencies of coordinated Ti species can be divided into two regions: the Ti-specific vibration region and the hydroxyl group vibration region. After adsorption of H2O, the Ti-specific band of the Ti(OSi)4 species shifted from 960 to 970 cm−1, and the Ti-specific bands of the Ti(OSi)3OH species shifted from 990 cm−1 (T1 site) and 970 cm−1 (T3 site) to 980 cm−1. The frequencies of the corresponding NH3 adducts were about 5 cm−1 higher. The Ti(OSi)3OH species can also form hydrogen bonded complexes with H2O and NH3 through Ti–OH, resulting in the hydroxyl stretching band of Ti–OH red shifting by 500–1100 cm−1 and appearing in the 2700–3200 cm−1 region." @default.
• W1852011644 created "2016-06-24" @default.
• W1852011644 creator A5023447403 @default.
• W1852011644 creator A5026107291 @default.
• W1852011644 creator A5028123624 @default.
• W1852011644 creator A5031315906 @default.
• W1852011644 creator A5036993011 @default.
• W1852011644 creator A5046684818 @default.
• W1852011644 creator A5064141095 @default.
• W1852011644 date "2015-10-01" @default.
• W1852011644 modified "2023-09-26" @default.
• W1852011644 title "Structures and vibrational spectra of Ti-MWW zeolite upon adsorption of H2O and NH3: A density functional theory study" @default.
• W1852011644 cites W1550029321 @default.
• W1852011644 cites W1963734775 @default.
• W1852011644 cites W1966874305 @default.
• W1852011644 cites W1972288619 @default.
• W1852011644 cites W1975563471 @default.
• W1852011644 cites W1981572239 @default.
• W1852011644 cites W1984599229 @default.
• W1852011644 cites W1987266658 @default.
• W1852011644 cites W1993383767 @default.
• W1852011644 cites W2004342426 @default.
• W1852011644 cites W2011254772 @default.
• W1852011644 cites W2020459205 @default.
• W1852011644 cites W2023138802 @default.
• W1852011644 cites W2023271753 @default.
• W1852011644 cites W2024536262 @default.
• W1852011644 cites W2024568842 @default.
• W1852011644 cites W2031199018 @default.
• W1852011644 cites W2032530700 @default.
• W1852011644 cites W2034896647 @default.
• W1852011644 cites W2035142767 @default.
• W1852011644 cites W2036115030 @default.
• W1852011644 cites W2038767330 @default.
• W1852011644 cites W2064660112 @default.
• W1852011644 cites W2069764856 @default.
• W1852011644 cites W2075559559 @default.
• W1852011644 cites W2082529164 @default.
• W1852011644 cites W2082593293 @default.
• W1852011644 cites W2086382653 @default.
• W1852011644 cites W2086957099 @default.
• W1852011644 cites W2092722352 @default.
• W1852011644 cites W2129579634 @default.
• W1852011644 cites W2130380776 @default.
• W1852011644 cites W2139833753 @default.
• W1852011644 cites W2148941593 @default.
• W1852011644 cites W2171634560 @default.
• W1852011644 doi "https://doi.org/10.1016/s1872-2067(15)60900-7" @default.
• W1852011644 hasPublicationYear "2015" @default.
• W1852011644 type Work @default.
• W1852011644 sameAs 1852011644 @default.
• W1852011644 citedByCount "5" @default.
• W1852011644 countsByYear W18520116442017 @default.
• W1852011644 countsByYear W18520116442019 @default.
• W1852011644 countsByYear W18520116442020 @default.
• W1852011644 countsByYear W18520116442021 @default.
• W1852011644 crossrefType "journal-article" @default.
• W1852011644 hasAuthorship W1852011644A5023447403 @default.
• W1852011644 hasAuthorship W1852011644A5026107291 @default.
• W1852011644 hasAuthorship W1852011644A5028123624 @default.
• W1852011644 hasAuthorship W1852011644A5031315906 @default.
• W1852011644 hasAuthorship W1852011644A5036993011 @default.
• W1852011644 hasAuthorship W1852011644A5046684818 @default.
• W1852011644 hasAuthorship W1852011644A5064141095 @default.
• W1852011644 hasBestOaLocation W18520116442 @default.
• W1852011644 hasConcept C112887158 @default.
• W1852011644 hasConcept C147597530 @default.
• W1852011644 hasConcept C147789679 @default.
• W1852011644 hasConcept C150394285 @default.
• W1852011644 hasConcept C152365726 @default.
• W1852011644 hasConcept C153642686 @default.
• W1852011644 hasConcept C161790260 @default.
• W1852011644 hasConcept C178790620 @default.
• W1852011644 hasConcept C179104552 @default.
• W1852011644 hasConcept C185592680 @default.
• W1852011644 hasConcept C192562407 @default.
• W1852011644 hasConcept C2778077586 @default.
• W1852011644 hasConcept C32909587 @default.
• W1852011644 hasConcept C8010536 @default.
• W1852011644 hasConceptScore W1852011644C112887158 @default.
• W1852011644 hasConceptScore W1852011644C147597530 @default.
• W1852011644 hasConceptScore W1852011644C147789679 @default.
• W1852011644 hasConceptScore W1852011644C150394285 @default.
• W1852011644 hasConceptScore W1852011644C152365726 @default.
• W1852011644 hasConceptScore W1852011644C153642686 @default.
• W1852011644 hasConceptScore W1852011644C161790260 @default.
• W1852011644 hasConceptScore W1852011644C178790620 @default.
• W1852011644 hasConceptScore W1852011644C179104552 @default.
• W1852011644 hasConceptScore W1852011644C185592680 @default.
• W1852011644 hasConceptScore W1852011644C192562407 @default.
• W1852011644 hasConceptScore W1852011644C2778077586 @default.
• W1852011644 hasConceptScore W1852011644C32909587 @default.
• W1852011644 hasConceptScore W1852011644C8010536 @default.
• W1852011644 hasIssue "10" @default.
• W1852011644 hasLocation W18520116441 @default.
• W1852011644 hasLocation W18520116442 @default.
• W1852011644 hasOpenAccess W1852011644 @default.
• W1852011644 hasPrimaryLocation W18520116441 @default.

• next