Honglan LI, Junmiao ZHANG, Erhong SONG, Xinglin YANG. Mo/S Co-doped Graphene for Ammonia Synthesis: a Density Functional Theory Study [J]. Journal of Inorganic Materials, 2024, 39(5): 561

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- Journal of Inorganic Materials
- Vol. 39, Issue 5, 561 (2024)

1. Structure, optimized lengths, binding energy and partial density of states (PDOS)of TMX(a) Atomic structure diagram of TMX doped graphene; (b) Optimized lengths, l TMB, of the TM-X bonds; (c) Binding energy, E b(TMX), of TMX doped graphene; (d) PDOS between the d band of Mo and the p band of X for MoX doped graphene; Colorful figures are available on website

2. Adsorption behavior of the nitrogen molecule on graphene(a) Schematic diagram of N2 adsorption structures; (b) Difference in the adsorption free energy of N2 and H, ΔΔG ads= G ads(*N2)-G ads(*H), as a function of G ads(*N2); (c) PDOS between the d band of Mo and the p band of N2 for MoB, MoP, and MoS doped graphene; (d) Charge, Q N2, and bond length, l N2, of the N2 adsorbate; Colorful figures are available on website

3. Free energy and plotting U L(NRR) vs U L(HER) of the catalysts(a, b) Free energy profiles for NRR of MoS doped graphene via (a) distal pathway and (b) alternating pathway; (c) Free energy profiles for HER of WS, WP, MoS, MoP, and NbB doped graphene; (d) Comparison between limiting potential of NRR and reduction potential of HER; Colorful figures are available on website

4. Variation of Mulliken charge and energy of the catalysts(a-c) Mulliken charge variation of (a) MoB, (b) MoP, and (c) MoS via the distal pathway; (d) Variation of temperature and energy of MoS during the AIMD simulation

S1. H adsorption structures of (a) FeX, (b) NbX, (c) MoX, (d) RuX, and (e) WX

S2. Reaction coordinate of N2 splitting catalyzed by MoP doped grapheneRight up: structure of initial state (IS); Right middle: structure of transition state (TS); Right down: structure of final state (FS)

S3. Fitting between U L(NRR) and N2* Mulliken charge Q (N2*) of TMX-doped graphene
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Table 1.
Mulliken charge Q (in e) of TM and X and the d band center ɛd (in eV) of TM in TMX-doped graphene
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Table 2.
Binding energy Eb(TMX) (in eV), interaction energy Eint (in eV) and deformation energy Edef (in eV)
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Table 3.
Free energy changes of protonation steps ΔGi (i = 1,2, …, 6). Gads(N2) and Gads(H) are the free energy (in eV) of nitrogen and hydrogen adsorption, respectively. UL(NRR) and UL(HER) are the limiting potentials (in V) of the nitrogen reduction reaction (NRR) and hydrogen evolution reaction (HER), respectively

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