FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2049276774> ?p ?o ?g. }

• W2049276774 endingPage "4451" @default.
• W2049276774 startingPage "4443" @default.
• W2049276774 abstract "Abstract Maximum capacities of the hydrogen storage in organometallic compounds consisting of Co and Ni atoms bound to C m H m ring ( m = 4, 5; capped type) were, respectively, found as 3.48 and 3.49 wt % (Guo et al., Struct Chem, 2009, 20, 1107). Here, we extend this study to structures having a transition metal (TM) inserted in C m H m ring (inserted type), having TM located on either a C 4 H or a C 5 H molecule, and the CH 3 ligand bound to the organometallic compounds. We find that for the CoC 4 H 4 and NiC 4 H 4 complexes, the capped types are 1.39 eV and 1.41 eV higher in energy than the inserted types, respectively, while the ground states for CoC 5 H 5 and NiC 5 H 5 complexes are found to be the capped type, which are lower than the inserted types, respectively, by 1.27 eV and 1.31 eV. The maximum capacity of hydrogen storage reached 5.13 wt % for both of CoC 4 H (H 2 ) 3 complex and the inserted‐type CoC 4 H 4 (H 2 ) 3 complex with a reasonable binding energy (0.3–1.0 eV per H 2 ). The positively charged C 4 H 4 and C 5 H 5 molecules do not only improve the capacity of hydrogen storage but also make all H 2 adsorbing in molecular form and keep the adsorption energy in an ideal range. After adding the CH 3 ligand to the compounds, the average adsorption energy of H 2 decreased to an ideal range 0.61–0.94 eV per H 2 and the stability of the compounds is also improved. Finally, we analyze the HOMO–LUMO gaps and display the kinetic stability when H 2 was added to organometallic compounds. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010" @default.
• W2049276774 created "2016-06-24" @default.
• W2049276774 creator A5033010845 @default.
• W2049276774 creator A5059758215 @default.
• W2049276774 creator A5069849278 @default.
• W2049276774 creator A5073118003 @default.
• W2049276774 date "2010-12-07" @default.
• W2049276774 modified "2023-10-18" @default.
• W2049276774 title "The effect of ionization and CH₃ ligand for hydrogen storage in Co- and Ni-based organometallic compounds" @default.
• W2049276774 cites W1528556226 @default.
• W2049276774 cites W1964616275 @default.
• W2049276774 cites W1967328563 @default.
• W2049276774 cites W1972102143 @default.
• W2049276774 cites W1973690701 @default.
• W2049276774 cites W1974285120 @default.
• W2049276774 cites W1978243123 @default.
• W2049276774 cites W1978532913 @default.
• W2049276774 cites W1986465188 @default.
• W2049276774 cites W1989925220 @default.
• W2049276774 cites W1993625643 @default.
• W2049276774 cites W1997785740 @default.
• W2049276774 cites W1998185214 @default.
• W2049276774 cites W2021417193 @default.
• W2049276774 cites W2023271753 @default.
• W2049276774 cites W2036832255 @default.
• W2049276774 cites W2044840126 @default.
• W2049276774 cites W2046268481 @default.
• W2049276774 cites W2053603758 @default.
• W2049276774 cites W2057544815 @default.
• W2049276774 cites W2058201664 @default.
• W2049276774 cites W2067011309 @default.
• W2049276774 cites W2068204955 @default.
• W2049276774 cites W2078029441 @default.
• W2049276774 cites W2094642658 @default.
• W2049276774 cites W2100030276 @default.
• W2049276774 cites W2102112402 @default.
• W2049276774 cites W2143981217 @default.
• W2049276774 cites W2152848100 @default.
• W2049276774 cites W2164495059 @default.
• W2049276774 cites W2345354405 @default.
• W2049276774 cites W3206606417 @default.
• W2049276774 doi "https://doi.org/10.1002/qua.22944" @default.
• W2049276774 hasPublicationYear "2010" @default.
• W2049276774 type Work @default.
• W2049276774 sameAs 2049276774 @default.
• W2049276774 citedByCount "4" @default.
• W2049276774 countsByYear W20492767742017 @default.
• W2049276774 countsByYear W20492767742018 @default.
• W2049276774 countsByYear W20492767742019 @default.
• W2049276774 countsByYear W20492767742022 @default.
• W2049276774 crossrefType "journal-article" @default.
• W2049276774 hasAuthorship W2049276774A5033010845 @default.
• W2049276774 hasAuthorship W2049276774A5059758215 @default.
• W2049276774 hasAuthorship W2049276774A5069849278 @default.
• W2049276774 hasAuthorship W2049276774A5073118003 @default.
• W2049276774 hasConcept C106773901 @default.
• W2049276774 hasConcept C116569031 @default.
• W2049276774 hasConcept C121332964 @default.
• W2049276774 hasConcept C161790260 @default.
• W2049276774 hasConcept C170493617 @default.
• W2049276774 hasConcept C178790620 @default.
• W2049276774 hasConcept C184779094 @default.
• W2049276774 hasConcept C185592680 @default.
• W2049276774 hasConcept C2780378348 @default.
• W2049276774 hasConcept C32909587 @default.
• W2049276774 hasConcept C512968161 @default.
• W2049276774 hasConcept C544153396 @default.
• W2049276774 hasConcept C55493867 @default.
• W2049276774 hasConcept C68044625 @default.
• W2049276774 hasConcept C71240020 @default.
• W2049276774 hasConcept C8010536 @default.
• W2049276774 hasConcept C91967747 @default.
• W2049276774 hasConcept C93282013 @default.
• W2049276774 hasConceptScore W2049276774C106773901 @default.
• W2049276774 hasConceptScore W2049276774C116569031 @default.
• W2049276774 hasConceptScore W2049276774C121332964 @default.
• W2049276774 hasConceptScore W2049276774C161790260 @default.
• W2049276774 hasConceptScore W2049276774C170493617 @default.
• W2049276774 hasConceptScore W2049276774C178790620 @default.
• W2049276774 hasConceptScore W2049276774C184779094 @default.
• W2049276774 hasConceptScore W2049276774C185592680 @default.
• W2049276774 hasConceptScore W2049276774C2780378348 @default.
• W2049276774 hasConceptScore W2049276774C32909587 @default.
• W2049276774 hasConceptScore W2049276774C512968161 @default.
• W2049276774 hasConceptScore W2049276774C544153396 @default.
• W2049276774 hasConceptScore W2049276774C55493867 @default.
• W2049276774 hasConceptScore W2049276774C68044625 @default.
• W2049276774 hasConceptScore W2049276774C71240020 @default.
• W2049276774 hasConceptScore W2049276774C8010536 @default.
• W2049276774 hasConceptScore W2049276774C91967747 @default.
• W2049276774 hasConceptScore W2049276774C93282013 @default.
• W2049276774 hasFunder F4320321001 @default.
• W2049276774 hasIssue "15" @default.
• W2049276774 hasLocation W20492767741 @default.
• W2049276774 hasOpenAccess W2049276774 @default.
• W2049276774 hasPrimaryLocation W20492767741 @default.
• W2049276774 hasRelatedWork W2005269918 @default.
• W2049276774 hasRelatedWork W2039038930 @default.

• next