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Fig.8
Feature importance analysis of descriptor(A) and prediction of adsorption energy under GBR method(B), feature importance analysis of descriptor(C) and prediction of UL under GBR method(D)
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Fig.7
Mulliken charge of adsorbed N2(A), volcanic relation between UL andN2 charges(B), linear relationship between Ead and Φ(C), volcanic relation between UL and Φ(D)
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Fig.6
NRR reaction paths on CN⁃B@Fe2(A), CN⁃B@Tc2(B), CN⁃B@Re2(C) and CN⁃B@Os2(D)Insets: structural diagram represents the adsorption configuration of each step of reaction.
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Fig.5
Temperature fluctuations in AIMD simulations for 10 ps(A) and structure of catalyst before and after 10 ps AIMD simulation(B)
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Fig.4
Density of states(DOS) of N2 before(A, C, E, G, I) and after(B, D, F, H, J) adsorption on CN⁃B@Sc2(A, B), CN⁃B@V2(C, D), CN⁃B@Fe2(E, F), CN⁃B@Ni2(G, H) and CN⁃B@Cu2(I, J) catalysis
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Fig.3
d Band centers for all catalyst(A), differential charge density distribution of N2 after adsorption to CN⁃B@Sc2, CN⁃B@V2, CN⁃B@Fe2, CN⁃B@Ni2 and CN⁃B@Cu2(B)
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Fig.2
Formation energy of all CN⁃B@M2 catalysts(A), adsorption energy of H+ and N2 in all CN⁃B@M2 catalysts(B) and the most stable adsorption configuration of N2 on all N⁃B@M2 catalysts(C)
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Fig.1
Modeling details(A) and screening procedures(B) of CN⁃B@M2 catalystsAIMD: Ab initio molecular dynamics.
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Fig.10
Reaction barriers of CO direct and H assisted dissociation on FeC@graphene(A) and Fe2C@graphene(B)
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Fig.9
-COHP of FeC@graphene⁃CO(A) and Fe2C@graphene⁃CO(B)
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Fig.8
PDOSs of FeC@graphene⁃CO(A) and Fe2C@graphene⁃CO(B)
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Fig.7
Top and side views of structures of FeC@graphene⁃CO and Fe2C@graphene⁃COC atoms are gray； Fe atom is blue； O atom is red.
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Fig.6
Band structures of FeC@graphene(A), Fe2C@graphene(B), FeC@graphene⁃CO(C) and Fe2C@graphene⁃CO(D)
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Fig.5
DOSs of graphene-C, FeC@graphene(A) and graphene-2C, Fe2C@graphene(B)E-EF represents the energy difference between the electron energy（E） and EF.
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Fig.4
Deformed charge density of FeC@graphene(A) and Fe2C@graphene(B)
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Fig.3
Work function(WF) of FeC@graphene(A) and Fe2C@graphene(B)EV: vacuum level; EF: Fermi level.
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Fig.2
Top and side views of structures of graphene-C(A), graphene-2C(B), FeC@graphene(C) and Fe2C@graphene(D)C atoms are gray， Fe atom is blue.
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Fig.1
Top and side views of structures of graphene
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Fig.12
XPS spectra of C1s (A, D, G), O1s (B, E, H), F1s (C, F, I) of HC after 10 cycles in different electrolytes of EC/PC(A—C), EC/DMC(D—F) and EC/PC/DMC(G—I)
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Fig.11
SEM images of HC after 10 cycles in different electrolytes of EC/PC/DMC(A), EC/DMC(B) and EC/PC(C), pristine HC(D)
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