Matches in SemOpenAlex for { <https://semopenalex.org/work/W4386823883> ?p ?o ?g. }
- W4386823883 endingPage "36505" @default.
- W4386823883 startingPage "36493" @default.
- W4386823883 abstract "Hydrogen is currently considered as the best alternative for traditional fuels due to its sustainable and ecofriendly nature. Additionally, hydrogen dissociation is a critical step in almost all hydrogenation reactions, which is crucial in industrial chemical production. A cost-effective and efficient catalyst with favorable activity for this step is highly desirable. Herein, transition-metal-doped fullerene (TM@C60) complexes are designed and investigated as single-atom catalysts for the hydrogen splitting process. Interaction energy analysis (Eint) is also carried out to demonstrate the stability of designed TM@C60 metallofullerenes, which reveals that all the designed complexes have higher thermodynamic stability. Furthermore, among all the studied metallofullerenes, the best catalytic efficiency for hydrogen dissociation is seen for the Sc@C60 catalyst Ea = 0.13 eV followed by the V@C60 catalyst Ea = 0.19 eV. The hydrogen activation and dissociation processes over TM@C60 metallofullerenes is further elaborated by analyzing charge transfer via the natural bond orbital and electron density difference analyses. Additionally, quantum theory of atoms in molecule analysis is carried out to investigate the nature of interatomic interactions between hydrogen molecules and TMs@C60 metallofullerenes. Overall, results of the current study declare that the Sc@C60 catalyst can act as a low cost, highly efficient, and noble metal-free single-atom catalyst to efficiently catalyze hydrogen dissociation reaction." @default.
- W4386823883 created "2023-09-19" @default.
- W4386823883 creator A5003316557 @default.
- W4386823883 creator A5006327973 @default.
- W4386823883 creator A5023429550 @default.
- W4386823883 creator A5026212687 @default.
- W4386823883 creator A5029978213 @default.
- W4386823883 creator A5035238329 @default.
- W4386823883 creator A5036445739 @default.
- W4386823883 creator A5040582281 @default.
- W4386823883 creator A5057727498 @default.
- W4386823883 creator A5079395859 @default.
- W4386823883 creator A5083411326 @default.
- W4386823883 creator A5085334707 @default.
- W4386823883 date "2023-09-18" @default.
- W4386823883 modified "2023-10-11" @default.
- W4386823883 title "Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study" @default.
- W4386823883 cites W1973438803 @default.
- W4386823883 cites W1983871536 @default.
- W4386823883 cites W1986194432 @default.
- W4386823883 cites W2015153072 @default.
- W4386823883 cites W2018247434 @default.
- W4386823883 cites W2022343672 @default.
- W4386823883 cites W2032522504 @default.
- W4386823883 cites W2078418646 @default.
- W4386823883 cites W2090663322 @default.
- W4386823883 cites W2105738261 @default.
- W4386823883 cites W2131242126 @default.
- W4386823883 cites W2132525235 @default.
- W4386823883 cites W2295729492 @default.
- W4386823883 cites W2322599869 @default.
- W4386823883 cites W2324134841 @default.
- W4386823883 cites W2334066715 @default.
- W4386823883 cites W2529707970 @default.
- W4386823883 cites W2605462421 @default.
- W4386823883 cites W2756014083 @default.
- W4386823883 cites W2883856669 @default.
- W4386823883 cites W2889689560 @default.
- W4386823883 cites W2894765074 @default.
- W4386823883 cites W2913538921 @default.
- W4386823883 cites W2913618557 @default.
- W4386823883 cites W2918508784 @default.
- W4386823883 cites W2942915186 @default.
- W4386823883 cites W2943354476 @default.
- W4386823883 cites W2989803266 @default.
- W4386823883 cites W2998648217 @default.
- W4386823883 cites W3000644301 @default.
- W4386823883 cites W3010863110 @default.
- W4386823883 cites W3011931199 @default.
- W4386823883 cites W3015610886 @default.
- W4386823883 cites W3020881713 @default.
- W4386823883 cites W3092189497 @default.
- W4386823883 cites W3096020050 @default.
- W4386823883 cites W3118367675 @default.
- W4386823883 cites W3127441508 @default.
- W4386823883 cites W3130021110 @default.
- W4386823883 cites W3130277344 @default.
- W4386823883 cites W3160189453 @default.
- W4386823883 cites W3186535737 @default.
- W4386823883 cites W3186679311 @default.
- W4386823883 cites W3195977986 @default.
- W4386823883 cites W3206397842 @default.
- W4386823883 cites W3211837661 @default.
- W4386823883 cites W4200115389 @default.
- W4386823883 cites W4200400030 @default.
- W4386823883 cites W4210695303 @default.
- W4386823883 cites W4213005286 @default.
- W4386823883 cites W4213167934 @default.
- W4386823883 cites W4213439571 @default.
- W4386823883 cites W4214755904 @default.
- W4386823883 cites W4256203420 @default.
- W4386823883 cites W4281735499 @default.
- W4386823883 cites W4293032725 @default.
- W4386823883 cites W4293115595 @default.
- W4386823883 cites W4306654454 @default.
- W4386823883 cites W4312187398 @default.
- W4386823883 cites W4313827899 @default.
- W4386823883 cites W4324304882 @default.
- W4386823883 cites W4324342083 @default.
- W4386823883 cites W4327605637 @default.
- W4386823883 cites W4328053974 @default.
- W4386823883 cites W4362732321 @default.
- W4386823883 doi "https://doi.org/10.1021/acsomega.3c05477" @default.
- W4386823883 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/37810689" @default.
- W4386823883 hasPublicationYear "2023" @default.
- W4386823883 type Work @default.
- W4386823883 citedByCount "0" @default.
- W4386823883 crossrefType "journal-article" @default.
- W4386823883 hasAuthorship W4386823883A5003316557 @default.
- W4386823883 hasAuthorship W4386823883A5006327973 @default.
- W4386823883 hasAuthorship W4386823883A5023429550 @default.
- W4386823883 hasAuthorship W4386823883A5026212687 @default.
- W4386823883 hasAuthorship W4386823883A5029978213 @default.
- W4386823883 hasAuthorship W4386823883A5035238329 @default.
- W4386823883 hasAuthorship W4386823883A5036445739 @default.
- W4386823883 hasAuthorship W4386823883A5040582281 @default.
- W4386823883 hasAuthorship W4386823883A5057727498 @default.
- W4386823883 hasAuthorship W4386823883A5079395859 @default.