Theoretical screening of single-atom electrocatalysts of MXene-supported 3d-metals for efficient nitrogen reduction

doi:10.1016/S1872-2067(23)64501-2

Abstract

Abstract:

Single-atom catalysts (SACs) with metal atoms embedded in MXenes are potentially low-cost, highly efficient, and environment-friendly electrocatalysts for ammonia production due to their high stability, unique electronic structure, and the highest atom utilization. Here, density functional theory calculations are carried out to systematically investigate the geometries, stability, electronic properties of SACs with the 3d-transition metal M (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn) atoms embedded in the Ti defect sites of Ti₂CO₂ (denoted as M₁@Ti₂CO₂). A highly stable V₁@Ti₂CO₂ catalyst has been found to show excellent catalytic performance for N₂ reduction reaction to produce NH₃ after screening the 3d transition metals. The results show that V₁@Ti₂CO₂ can not only strongly adsorb N₂, but also exhibits an excellent Nitrogen reduction reaction (NRR) catalytic activity with a limiting potential of only −0.20 V and a high ability to suppress the competing hydrogen evolution reaction. The excellent NRR catalytic activity of V₁@Ti₂CO₂ is attributed to the strong covalent metal-support interaction that leads to superb N₂ adsorption ability of V atom. Furthermore, the embedded V single atoms facilitate electron transfer, thus improving the catalytic performance for NRR. These results demonstrate that V₁@Ti₂CO₂ is a potentially promising 2D material for building robust electrocatalyst for NRR.

Key words: Single-atom catalyst, Density functional theory, N₂ reduction, Defective Ti₂CO₂, Electrocatalysis

Jin-Nian Hu, Ling-Chan Tian, Haiyan Wang, Yang Meng, Jin-Xia Liang, Chun Zhu, Jun Li. Theoretical screening of single-atom electrocatalysts of MXene-supported 3d-metals for efficient nitrogen reduction[J]. Chinese Journal of Catalysis, 2023, 52: 252-262.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(23)64501-2

https://www.cjcatal.com/EN/Y2023/V52/I9/252

Figures/Tables 10

Fig. 1. (a) The calculated binding energies of M1 (M = Sc - Zn) on the Ti-vacancy of Ti2CO2. The inset shows the top view structure of V1@Ti2CO2. (b) The PDOS of C-2p, V-3d and Ti-3d states of V1@Ti2CO2.

Fig. 2. The calculated geometries and adsorption energies (in eV) of the N2 molecule with end-on and side-on modes on M1@Ti2CO2.

Fig. 3. The calculated Bader charge variations and N-N bond length (?) of N2 adsorbed on M1@Ti2CO2 in side-on mode (a) and end-on mode (b).

Fig. 4. The atomic labels (NA, NB, NC, ND) of N2 adsorbed on V1@Ti2CO2 in end-on (a) and side-on (d) modes. PDOS for the (b) end-on and (e) side-on modes. The COHP of N2 molecule with end-on (c) and side-on (f) modes on V1@Ti2CO2.

Fig. 5. (a) Predicted possible reaction pathways of the NRR to form NH3 catalyzed by V1@Ti2CO2. (The asterisk * denotes surface-adsorbed species). (b) The calculated free energy (ΔG) (in eV) profiles for the possible N2-to-NH3 mechanisms on V1@Ti2CO2. (c) The optimized structures of the most favorable reaction pathway.

Table 1 The free energy of PDS in M1@Ti2CO2 (M = Ti, V, Cr).

M₁	PDS	ΔG_max (eV)
Ti	NH₂→NH₃	0.25
V	NH₂→NH₃	0.20
Cr	NH₂→NH₃	0.40

Fig. 6. (a) The calculated free energy (ΔG) (in eV) profiles for the NRR mixed mechanism on V1@Ti2CO2 at pH = 0, 3, 5, 7, 9, 11 and 14, respectively. (b) The calculated change of free energy of *NH2 → *NH3 with mixed mechanism under different pH.

Fig. 7. The calculated catalytic activity of M1@Ti2CO2 (M = V, Ti, Cr) for HER.

Fig. 8. The calculated Bader charges variation of the adsorbates along the optimal reaction pathway.

Fig. 9. The ICOHP of *NH2 (a) and *NH3 (b) adsorbates on the V1@Ti2CO2 catalysts.

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