000222035 001__ 222035
000222035 005__ 20250730113140.0
000222035 0247_ $$2doi$$a10.1021/acs.jpcc.5b04203
000222035 0247_ $$2ISSN$$a1932-7447
000222035 0247_ $$2ISSN$$a1932-7455
000222035 0247_ $$2WOS$$aWOS:000359683800079
000222035 0247_ $$2altmetric$$aaltmetric:4343286
000222035 0247_ $$2openalex$$aopenalex:W2516428051
000222035 037__ $$aPUBDB-2015-03008
000222035 041__ $$aEnglish
000222035 082__ $$a540
000222035 1001_ $$0P:(DE-H253)PIP1016305$$aKaassis, Abdessamad$$b0
000222035 245__ $$aCombined In Situ and In Silico Studies of Guest Intercalation into the Layered Double Hydroxide $\mathrm{[LiAl_2(OH)_6]X•yH_2O}$
000222035 260__ $$aWashington, DC$$bACS$$c2015
000222035 3367_ $$2DRIVER$$aarticle
000222035 3367_ $$2DataCite$$aOutput Types/Journal article
000222035 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1519641800_8909
000222035 3367_ $$2BibTeX$$aARTICLE
000222035 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000222035 3367_ $$00$$2EndNote$$aJournal Article
000222035 520__ $$aPhosphonoacetate (PAA), diethyl phosphonoacetate (DPA), and sulfoacetate (SAA) anions have been intercalated into the galleries of the layered double hydroxide (LDH) [LiAl$_{2}$(OH)$_{6}$·X]·yH$_{2}$O (LiAl-X; X = Cl, NO$_{3}$). X-ray diffraction (XRD), Fourier transform infrared spectroscopy, and elemental microanalysis confirmed the successful intercalation of the guest ions into the LDH. The guests could also be de-intercalated and recovered from the host intact. In situ XRD was used to probe the mechanisms of the reactions, and the intercalation of PAA proceeded via clear intermediate phases. In contrast, the SAA and DPA reactions did not show any intermediates, but the organic intercalates exhibited changes in their interlayer spacing as the reaction progressed. Molecular dynamics (MD) simulations were used to investigate the interlayer structure of the intercalation compounds. It was found that the intermediates observed in situ correspond to local energy minima in the MD simulations. MD can thus predict the course of an intercalation reaction and allow the a priori identification of intermediate phases. This is thefirst time that in silico and in situ measurements have been combined to unravel this level of understanding of intercalation reactions
000222035 536__ $$0G:(DE-HGF)POF3-899$$a899 - ohne Topic (POF3-899)$$cPOF3-899$$fPOF III$$x0
000222035 588__ $$aDataset connected to CrossRef
000222035 693__ $$0EXP:(DE-H253)D-F3-20150101$$1EXP:(DE-H253)DORISIII-20150101$$6EXP:(DE-H253)D-F3-20150101$$aDORIS III$$fDORIS Beamline F3$$x0
000222035 7001_ $$aXu, Si-Min$$b1
000222035 7001_ $$aEvans, David G.$$b2
000222035 7001_ $$0P:(DE-HGF)0$$aWilliams, Gareth R.$$b3$$eCorresponding author
000222035 7001_ $$0P:(DE-HGF)0$$aWei, Min$$b4
000222035 7001_ $$aDuan, Xue$$b5
000222035 773__ $$0PERI:(DE-600)2256522-X$$a10.1021/acs.jpcc.5b04203$$gp. 150729152559005 -$$n32$$p18729 – 18740$$tThe @journal of physical chemistry <Washington, DC> / C$$v119$$x1932-7455$$y2015
000222035 8564_ $$uhttps://bib-pubdb1.desy.de/record/222035/files/acs%252Ejpcc%252E5b04203.pdf$$yRestricted
000222035 8564_ $$uhttps://bib-pubdb1.desy.de/record/222035/files/acs%252Ejpcc%252E5b04203.gif?subformat=icon$$xicon$$yRestricted
000222035 8564_ $$uhttps://bib-pubdb1.desy.de/record/222035/files/acs%252Ejpcc%252E5b04203.jpg?subformat=icon-1440$$xicon-1440$$yRestricted
000222035 8564_ $$uhttps://bib-pubdb1.desy.de/record/222035/files/acs%252Ejpcc%252E5b04203.jpg?subformat=icon-180$$xicon-180$$yRestricted
000222035 8564_ $$uhttps://bib-pubdb1.desy.de/record/222035/files/acs%252Ejpcc%252E5b04203.jpg?subformat=icon-640$$xicon-640$$yRestricted
000222035 8564_ $$uhttps://bib-pubdb1.desy.de/record/222035/files/acs%252Ejpcc%252E5b04203.pdf?subformat=pdfa$$xpdfa$$yRestricted
000222035 909CO $$ooai:bib-pubdb1.desy.de:222035$$pVDB
000222035 9101_ $$0I:(DE-HGF)0$$6P:(DE-H253)PIP1016305$$aExternes Institut$$b0$$k>Extern
000222035 9131_ $$0G:(DE-HGF)POF3-899$$1G:(DE-HGF)POF3-890$$2G:(DE-HGF)POF3-800$$3G:(DE-HGF)POF3$$4G:(DE-HGF)POF$$aDE-HGF$$bProgrammungebundene Forschung$$lohne Programm$$vohne Topic$$x0
000222035 9141_ $$y2015
000222035 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR$$bJ PHYS CHEM C : 2013
000222035 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000222035 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000222035 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bThomson Reuters Master Journal List
000222035 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000222035 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000222035 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000222035 915__ $$0StatID:(DE-HGF)1150$$2StatID$$aDBCoverage$$bCurrent Contents - Physical, Chemical and Earth Sciences
000222035 915__ $$0StatID:(DE-HGF)9900$$2StatID$$aIF < 5
000222035 9201_ $$0I:(DE-H253)HAS-User-20120731$$kDOOR$$lDOOR-User$$x0
000222035 980__ $$ajournal
000222035 980__ $$aVDB
000222035 980__ $$aI:(DE-H253)HAS-User-20120731
000222035 980__ $$aUNRESTRICTED