FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2913452012> ?p ?o ?g. }

• W2913452012 endingPage "7370" @default.
• W2913452012 startingPage "7354" @default.
• W2913452012 abstract "Abstract New hydrogen adsorption states on Li, Na, and Mg-decorated graphene-type BC3 sheet have been investigated by first-principles calculations. The structural, electronic and binding properties, metal binding and nH2 (n = 1–10) adsorption states of these systems are studied in detail with the Mulliken analysis, charge density differences, and partial density of states. To enhance the number of the adsorbed H2 molecules per metal atom, and also to generate the better initial coordinates for reducing the simulation time, we present two masthematical algorithms (CLICH and RICH). The tested results on BC3 sheet and boron-doped graphene (C30B2) show that these algorithms can increase the number of adsorbed hydrogen molecules by minimizing the computational time. It is seen that nH2 (n = 1–10) adsorbed Li,/Na and/Mg-decorated BC3 single- and double-sided systems are industrial materials for hydrogen storage technology, their adsorption energies fall into the acceptable adsorption energy range (0.20–0.60 eV/H2). It is concluded from the optimized geometries and charge density differences for the higher number of H2 adsorbed systems that not only decorated metal atom but also the sheet plays an important role in hydrogen storage process, because the boron atoms in the sheet expand the induced electric field between the adatoms and BC3 sheet. From Mulliken analysis, there is a charge transfer mechanism between H2 molecules and metal atoms. Moreover, the resonant peaks for the sheet, metal atoms and H2 molecules in partial density of states curves indicate the possible hybridizations. Additionally, these adsorption processes are supported by charge density difference plots." @default.
• W2913452012 created "2019-02-21" @default.
• W2913452012 creator A5010356698 @default.
• W2913452012 creator A5036672457 @default.
• W2913452012 date "2019-03-01" @default.
• W2913452012 modified "2023-10-02" @default.
• W2913452012 title "The enhancement of hydrogen storage capacity in Li, Na and Mg-decorated BC3 graphene by CLICH and RICH algorithms" @default.
• W2913452012 cites W1528556226 @default.
• W2913452012 cites W1556895327 @default.
• W2913452012 cites W1564475547 @default.
• W2913452012 cites W1633831848 @default.
• W2913452012 cites W1650744916 @default.
• W2913452012 cites W1964947324 @default.
• W2913452012 cites W1965752441 @default.
• W2913452012 cites W1967166549 @default.
• W2913452012 cites W1967290187 @default.
• W2913452012 cites W1971079087 @default.
• W2913452012 cites W1972311966 @default.
• W2913452012 cites W1972594214 @default.
• W2913452012 cites W1972774389 @default.
• W2913452012 cites W1973828753 @default.
• W2913452012 cites W1974582872 @default.
• W2913452012 cites W1975603952 @default.
• W2913452012 cites W1976912181 @default.
• W2913452012 cites W1978765161 @default.
• W2913452012 cites W1980942192 @default.
• W2913452012 cites W1981158529 @default.
• W2913452012 cites W1982976899 @default.
• W2913452012 cites W1986465188 @default.
• W2913452012 cites W1986544321 @default.
• W2913452012 cites W1986695521 @default.
• W2913452012 cites W1990268192 @default.
• W2913452012 cites W1992066017 @default.
• W2913452012 cites W1994753552 @default.
• W2913452012 cites W1995134673 @default.
• W2913452012 cites W1995627987 @default.
• W2913452012 cites W1995641500 @default.
• W2913452012 cites W1997522912 @default.
• W2913452012 cites W1999305658 @default.
• W2913452012 cites W2001035337 @default.
• W2913452012 cites W2003740054 @default.
• W2913452012 cites W2005372474 @default.
• W2913452012 cites W2005514788 @default.
• W2913452012 cites W2009392824 @default.
• W2913452012 cites W2011626035 @default.
• W2913452012 cites W2015076465 @default.
• W2913452012 cites W2016075482 @default.
• W2913452012 cites W2017670421 @default.
• W2913452012 cites W2021626372 @default.
• W2913452012 cites W2021774258 @default.
• W2913452012 cites W2024745355 @default.
• W2913452012 cites W2025701616 @default.
• W2913452012 cites W2031493487 @default.
• W2913452012 cites W2035258007 @default.
• W2913452012 cites W2043108099 @default.
• W2913452012 cites W2044213593 @default.
• W2913452012 cites W2046120957 @default.
• W2913452012 cites W2048427799 @default.
• W2913452012 cites W2048613534 @default.
• W2913452012 cites W2048658214 @default.
• W2913452012 cites W2049079467 @default.
• W2913452012 cites W2049648774 @default.
• W2913452012 cites W2050315976 @default.
• W2913452012 cites W2051524139 @default.
• W2913452012 cites W2052575509 @default.
• W2913452012 cites W2053176836 @default.
• W2913452012 cites W2059862326 @default.
• W2913452012 cites W2062309068 @default.
• W2913452012 cites W2063977167 @default.
• W2913452012 cites W2067932775 @default.
• W2913452012 cites W2068203450 @default.
• W2913452012 cites W2068268600 @default.
• W2913452012 cites W2072820474 @default.
• W2913452012 cites W2076254742 @default.
• W2913452012 cites W2077900530 @default.
• W2913452012 cites W2077918734 @default.
• W2913452012 cites W2077937655 @default.
• W2913452012 cites W2080313580 @default.
• W2913452012 cites W2083405344 @default.
• W2913452012 cites W2084598014 @default.
• W2913452012 cites W2086782893 @default.
• W2913452012 cites W2087428825 @default.
• W2913452012 cites W2088964428 @default.
• W2913452012 cites W2088965320 @default.
• W2913452012 cites W2089122575 @default.
• W2913452012 cites W2089851304 @default.
• W2913452012 cites W2090329145 @default.
• W2913452012 cites W2090537261 @default.
• W2913452012 cites W2091272232 @default.
• W2913452012 cites W2091704349 @default.
• W2913452012 cites W2100185609 @default.
• W2913452012 cites W2102479245 @default.
• W2913452012 cites W2107473707 @default.
• W2913452012 cites W2112426821 @default.
• W2913452012 cites W2120108319 @default.
• W2913452012 cites W2124511604 @default.
• W2913452012 cites W2127364589 @default.
• W2913452012 cites W2131940251 @default.

• next