Roles of radical characters of pristine and nitrogen-substituted hydrographene in dioxygen bindings

Journal of Chemical Physics

Volumn 133, Issue 17, 2010, Pages

  Yumura, Takashi ^a   Kobayashi, Hisayoshi ^a   Yamabe, Tokio ^b  

^a KYOTO INSTITUTE OF TECHNOLOGY   (Japan)

^b NAGASAKI INSTITUTE OF APPLIED SCIENCE   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

C-O BOND FORMATION; CARBON ATOMS; CATALYTIC ACTIVITY; CATHODE CATALYST; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DIOXYGEN BINDING; DIOXYGENS; FRONTIER ORBITALS; GRAPHENES; N-SUBSTITUTION; NANOMETER SIZE; NITROGEN IMPURITY; OXYGEN ATOM; OXYGEN REDUCTION REACTION; RHOMBIC STRUCTURE; SPIN LOCALIZATION; UNPAIRED ELECTRONS; ZIGZAG EDGES;

CATALYST ACTIVITY; CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTROLYTIC REDUCTION; FUEL CELLS; GRAPHENE; NITROGEN; OXYGEN; REACTION KINETICS;

ATOMS;

EID: 78650665994     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3497649     Document Type: Article

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72. 26 were obtained by unrestricted DFT calculations, while the close-shell state was obtained by restricted DFT calculations.
73. 26 geometries in the doublet ground spin state were obtained by unrestricted DFT calculations.
74. 26: the triplet and open-shell singlet states of the Pauling fashion and the triplet and close-shell singlet states of the bridging fashion. The triplet and open-shell singlet spin states were obtained by unrestricted DFT calculations, while the close-shell singlet state was obtained by restricted DFT calculations.
75. 26 is energetically identical to the open-shell single spin state.
76. Note that radical characters of hydrographenes disappear at the side where the CO bonds are formed, while radical characters still remain at the other sides, as shown in Figs. S6, S9, and S10.
77. 26) structure.
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79. 26 where there is no spin density at the binding site.
80. Largest Erelative values were obtained at the Pauling and bridging-type bindings near the two nitrogen impurities (19.5 and 22.7 kcal/mol, respectively). This result indicates that the calculated Erelative values are affected by the number of nitrogen impurity.
81. The energy difference (0.9 kcal/mol) is consistent with that in Ref..
82. 26, when the binding site is near the two nitrogen impurties: the Δ Erelative value is 3.2 kcal/mol, being smaller than the pristine case.
83. 26 structures in Figs. and Figs. S9 and S10 (Table S1).