Matches in SemOpenAlex for { <https://semopenalex.org/work/W2811298184> ?p ?o ?g. }
- W2811298184 endingPage "13245" @default.
- W2811298184 startingPage "13238" @default.
- W2811298184 abstract "Ammonia borane (AB) has been in the spotlight for the chemical storage of hydrogen over the past decade. However, the development of methods for efficient and controlled hydrogen release from AB under mild conditions is still underway. Herein, using density functional theory (DFT) computations, we designed a metal-free frustrated Lewis pair (FLP) catalyst o-(BPh2 )C6 H4 (NiPr2 ) (M1) that can efficiently dehydrogenate AB to release more than two equivalents of H2 under mild conditions. Catalyst M1 can dehydrogenate not only AB to H2 N=BH2 (AOB) and H2 , but also oligomers of AOB with rather low free-energy barriers. The high dehydrogenation activity of M1 is the key of new oligomerization routes to the efficient dehydrogenation of AB to borazine (BZ) or H2 B-(NH=BH)n -NH2 (PIB) and finally to polyborazylene (PBZ) so that more than two equivalents of H2 can be released. A first-principle kinetic Monte Carlo (KMC) study reveals that the activity of our catalytic system can be tuned by varying the initial concentration of M1 and AB. This work can guide the design of catalyst for the highly efficient utilization of AB as a hydrogen storage material." @default.
- W2811298184 created "2018-07-10" @default.
- W2811298184 creator A5041884336 @default.
- W2811298184 creator A5070471814 @default.
- W2811298184 creator A5086745268 @default.
- W2811298184 date "2018-08-03" @default.
- W2811298184 modified "2023-10-05" @default.
- W2811298184 title "Designing Metal-Free Frustrated Lewis Pairs Catalyst for the Efficient Dehydrogenation of Ammonia Borane" @default.
- W2811298184 cites W1229126294 @default.
- W2811298184 cites W1524847915 @default.
- W2811298184 cites W1897198241 @default.
- W2811298184 cites W1935450932 @default.
- W2811298184 cites W1980535747 @default.
- W2811298184 cites W1989074295 @default.
- W2811298184 cites W1992173555 @default.
- W2811298184 cites W1999218445 @default.
- W2811298184 cites W1999357677 @default.
- W2811298184 cites W2009794593 @default.
- W2811298184 cites W2009957020 @default.
- W2811298184 cites W2011215428 @default.
- W2811298184 cites W2016287959 @default.
- W2811298184 cites W2025624195 @default.
- W2811298184 cites W2033002525 @default.
- W2811298184 cites W2034254165 @default.
- W2811298184 cites W2040180286 @default.
- W2811298184 cites W2046141105 @default.
- W2811298184 cites W2049870275 @default.
- W2811298184 cites W2055193173 @default.
- W2811298184 cites W2055323558 @default.
- W2811298184 cites W2075951116 @default.
- W2811298184 cites W2079458939 @default.
- W2811298184 cites W2082690721 @default.
- W2811298184 cites W2088268969 @default.
- W2811298184 cites W2090679681 @default.
- W2811298184 cites W2092006330 @default.
- W2811298184 cites W2097149095 @default.
- W2811298184 cites W2100030276 @default.
- W2811298184 cites W2101639896 @default.
- W2811298184 cites W2102576299 @default.
- W2811298184 cites W2104832843 @default.
- W2811298184 cites W2115059637 @default.
- W2811298184 cites W2134615234 @default.
- W2811298184 cites W2142652632 @default.
- W2811298184 cites W2142839187 @default.
- W2811298184 cites W2146704041 @default.
- W2811298184 cites W2150697053 @default.
- W2811298184 cites W2150798656 @default.
- W2811298184 cites W2157063862 @default.
- W2811298184 cites W2167154952 @default.
- W2811298184 cites W2168231862 @default.
- W2811298184 cites W2169544320 @default.
- W2811298184 cites W2186897572 @default.
- W2811298184 cites W2283486803 @default.
- W2811298184 cites W2306157373 @default.
- W2811298184 cites W2320548800 @default.
- W2811298184 cites W2324586646 @default.
- W2811298184 cites W2331402506 @default.
- W2811298184 cites W2335407742 @default.
- W2811298184 cites W2338857161 @default.
- W2811298184 cites W2507423338 @default.
- W2811298184 cites W2516114369 @default.
- W2811298184 cites W2523290526 @default.
- W2811298184 cites W2560096417 @default.
- W2811298184 cites W2624075951 @default.
- W2811298184 cites W2792333909 @default.
- W2811298184 cites W4229516259 @default.
- W2811298184 cites W4236687877 @default.
- W2811298184 cites W4240891945 @default.
- W2811298184 cites W4245911206 @default.
- W2811298184 cites W4252679468 @default.
- W2811298184 cites W4376596353 @default.
- W2811298184 doi "https://doi.org/10.1002/chem.201801932" @default.
- W2811298184 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/29938854" @default.
- W2811298184 hasPublicationYear "2018" @default.
- W2811298184 type Work @default.
- W2811298184 sameAs 2811298184 @default.
- W2811298184 citedByCount "14" @default.
- W2811298184 countsByYear W28112981842019 @default.
- W2811298184 countsByYear W28112981842020 @default.
- W2811298184 countsByYear W28112981842021 @default.
- W2811298184 countsByYear W28112981842022 @default.
- W2811298184 crossrefType "journal-article" @default.
- W2811298184 hasAuthorship W2811298184A5041884336 @default.
- W2811298184 hasAuthorship W2811298184A5070471814 @default.
- W2811298184 hasAuthorship W2811298184A5086745268 @default.
- W2811298184 hasConcept C119889771 @default.
- W2811298184 hasConcept C147597530 @default.
- W2811298184 hasConcept C152365726 @default.
- W2811298184 hasConcept C161790260 @default.
- W2811298184 hasConcept C163638829 @default.
- W2811298184 hasConcept C178790620 @default.
- W2811298184 hasConcept C185592680 @default.
- W2811298184 hasConcept C21951064 @default.
- W2811298184 hasConcept C2776382133 @default.
- W2811298184 hasConcept C2778470625 @default.
- W2811298184 hasConcept C2778717003 @default.
- W2811298184 hasConcept C2778826510 @default.
- W2811298184 hasConcept C2780243435 @default.