FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2042757057> ?p ?o ?g. }

• W2042757057 endingPage "11415" @default.
• W2042757057 startingPage "11404" @default.
• W2042757057 abstract "We report the results of an experimental and theoretical study of hydrogen storage in sodium alanate (NaAlH4). Reversible hydrogen storage in this material is dependent on the presence of 2−4% Ti dopant. Our combined study shows that the role of Ti may be linked entirely to Ti-containing active catalytic sites in the metallic Al phase present in the dehydrogenated NaAlH4. The EXAFS data presented here show that dehydrogenated samples contain a highly disordered distribution of Ti−Al distances with no long-range order beyond the second coordination sphere. We have used density functional theory techniques to calculate the chemical potential of possible Ti arrangements on an Al(001) surface for Ti coverages ranging from 0.125 to 0.5 monolayer (ML) and have identified those that can chemisorb molecular hydrogen via spontaneous or only moderately activated pathways. The chemisorption process exhibits a characteristic nodal symmetry property for the low-barrier sites: the incipient doped surface-H2 adduct's highest occupied molecular orbital (HOMO) incorporates the σ* antibonding molecular orbital of hydrogen, allowing the transfer of charge density from the surface to dissociate the molecular hydrogen. This work also proposes a plausible mechanism for the transport of an aluminum hydride species back into the NaH lattice that is supported by Car−Parrinello molecular dynamics (CPMD) simulations of the stability and mobility of aluminum clusters (alanes) on Al(001). As an experimental validation of the proposed role of titanium and the subsequent diffusion of alanes, we demonstrate experimentally that AlH3 reacts with NaH to form NaAlH4 without any requirement of a catalyst or hydrogen overpressure." @default.
• W2042757057 created "2016-06-24" @default.
• W2042757057 creator A5033196604 @default.
• W2042757057 creator A5037024512 @default.
• W2042757057 creator A5062497259 @default.
• W2042757057 creator A5071393044 @default.
• W2042757057 creator A5075740866 @default.
• W2042757057 date "2006-08-10" @default.
• W2042757057 modified "2023-09-26" @default.
• W2042757057 title "Understanding the Role of Ti in Reversible Hydrogen Storage as Sodium Alanate: A Combined Experimental and Density Functional Theoretical Approach" @default.
• W2042757057 cites W1189567703 @default.
• W2042757057 cites W1663667573 @default.
• W2042757057 cites W1799674666 @default.
• W2042757057 cites W1965752441 @default.
• W2042757057 cites W1965931896 @default.
• W2042757057 cites W1966750682 @default.
• W2042757057 cites W1968927688 @default.
• W2042757057 cites W1977845649 @default.
• W2042757057 cites W1981368803 @default.
• W2042757057 cites W1991149034 @default.
• W2042757057 cites W1996631556 @default.
• W2042757057 cites W1996728110 @default.
• W2042757057 cites W2007970946 @default.
• W2042757057 cites W2008583144 @default.
• W2042757057 cites W2009581809 @default.
• W2042757057 cites W2013487568 @default.
• W2042757057 cites W2023692073 @default.
• W2042757057 cites W2030266202 @default.
• W2042757057 cites W2039948490 @default.
• W2042757057 cites W2045926813 @default.
• W2042757057 cites W2049372918 @default.
• W2042757057 cites W2060263533 @default.
• W2042757057 cites W2061458661 @default.
• W2042757057 cites W2084553692 @default.
• W2042757057 cites W2090205476 @default.
• W2042757057 cites W2093376523 @default.
• W2042757057 cites W2116184915 @default.
• W2042757057 cites W2149020336 @default.
• W2042757057 cites W2166244948 @default.
• W2042757057 cites W2482135897 @default.
• W2042757057 cites W2509036565 @default.
• W2042757057 cites W2951012193 @default.
• W2042757057 cites W3101897768 @default.
• W2042757057 doi "https://doi.org/10.1021/ja060437s" @default.
• W2042757057 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16939263" @default.
• W2042757057 hasPublicationYear "2006" @default.
• W2042757057 type Work @default.
• W2042757057 sameAs 2042757057 @default.
• W2042757057 citedByCount "125" @default.
• W2042757057 countsByYear W20427570572012 @default.
• W2042757057 countsByYear W20427570572013 @default.
• W2042757057 countsByYear W20427570572014 @default.
• W2042757057 countsByYear W20427570572015 @default.
• W2042757057 countsByYear W20427570572016 @default.
• W2042757057 countsByYear W20427570572017 @default.
• W2042757057 countsByYear W20427570572018 @default.
• W2042757057 countsByYear W20427570572019 @default.
• W2042757057 countsByYear W20427570572020 @default.
• W2042757057 countsByYear W20427570572021 @default.
• W2042757057 countsByYear W20427570572022 @default.
• W2042757057 countsByYear W20427570572023 @default.
• W2042757057 crossrefType "journal-article" @default.
• W2042757057 hasAuthorship W2042757057A5033196604 @default.
• W2042757057 hasAuthorship W2042757057A5037024512 @default.
• W2042757057 hasAuthorship W2042757057A5062497259 @default.
• W2042757057 hasAuthorship W2042757057A5071393044 @default.
• W2042757057 hasAuthorship W2042757057A5075740866 @default.
• W2042757057 hasConcept C119889771 @default.
• W2042757057 hasConcept C121332964 @default.
• W2042757057 hasConcept C139358910 @default.
• W2042757057 hasConcept C147120987 @default.
• W2042757057 hasConcept C147597530 @default.
• W2042757057 hasConcept C147789679 @default.
• W2042757057 hasConcept C150394285 @default.
• W2042757057 hasConcept C152365726 @default.
• W2042757057 hasConcept C159467904 @default.
• W2042757057 hasConcept C161790260 @default.
• W2042757057 hasConcept C178790620 @default.
• W2042757057 hasConcept C179104552 @default.
• W2042757057 hasConcept C185592680 @default.
• W2042757057 hasConcept C189394030 @default.
• W2042757057 hasConcept C191952053 @default.
• W2042757057 hasConcept C2777961443 @default.
• W2042757057 hasConcept C32909587 @default.
• W2042757057 hasConcept C33790079 @default.
• W2042757057 hasConcept C49040817 @default.
• W2042757057 hasConcept C512968161 @default.
• W2042757057 hasConcept C57863236 @default.
• W2042757057 hasConcept C62520636 @default.
• W2042757057 hasConcept C68044625 @default.
• W2042757057 hasConcept C8010536 @default.
• W2042757057 hasConcept C95269574 @default.
• W2042757057 hasConceptScore W2042757057C119889771 @default.
• W2042757057 hasConceptScore W2042757057C121332964 @default.
• W2042757057 hasConceptScore W2042757057C139358910 @default.
• W2042757057 hasConceptScore W2042757057C147120987 @default.
• W2042757057 hasConceptScore W2042757057C147597530 @default.
• W2042757057 hasConceptScore W2042757057C147789679 @default.

• next