Manipulating the electronic structure of Ni electrocatalyst through d-p orbital hybridization induced by B-doping for efficient alkaline hydrogen oxidation reaction

doi:10.1016/S1872-2067(21)63955-4

Abstract

Abstract:

Developing highly efficient platinum-group-metal-free electrocatalysts towards hydrogen oxidation reaction (HOR) under alkaline electrolyte is critical for the development of alkaline exchange member fuel cells. Herein, we reported the synthesis of boron doped Ni electrocatalyst (B-Ni/C) and its remarkable alkaline HOR performance, with a 10-fold mass activity enhancement compared with that of undoped Ni catalyst. Experimental results and density functional theory calculations indicate the d-p hybridization between the p orbital of B and the d orbital of Ni via B-doping could lead to promoted OH adsorption and optimized hydrogen binding energy on Ni surface, which together with the reduced formation energy of water species, contributes to the enhanced HOR performance under alkaline electrolyte.

Key words: Hydrogen oxidation reaction, Hydrogen evolution reaction, d-p hybridization, Boron doping, Density functional theory

Pengyu Han, Na Yao, Wei Zuo, Wei Luo. Manipulating the electronic structure of Ni electrocatalyst through d-p orbital hybridization induced by B-doping for efficient alkaline hydrogen oxidation reaction[J]. Chinese Journal of Catalysis, 2022, 43(6): 1527-1534.

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URL: https://www.cjcatal.com/EN/10.1016/S1872-2067(21)63955-4

https://www.cjcatal.com/EN/Y2022/V43/I6/1527

Figures/Tables 4

Fig. 1. (a) XRD patterns of NiB/C and B-Ni/C-X; TEM (b) and HRTEM (c) images of B-Ni/C-2; STEM image (d) and EDS maps of elemental Ni (e), B (f), C (g), and overplay (h) in B-Ni/C-2.

Fig. 2. (a) HOR polarization curves of Ni/C, B-Ni/C-1, B-Ni/C-2, and B-Ni/C-3 in H2-saturated 0.1 mol/L KOH solution at a rotating speed of 2500 r/min. (b) Polarization curves of B-Ni/C-2 in H2-saturated 0.1 mol/L KOH solution at the rotating speeds varied from 2500 to 400 r/min. Inset shows the Koutecky-Levich plot at 50 mV (vs. RHE). (c) Tafel plots derived from (a) as well as the corresponding fits to the Butler-Volmer equation. (d) Comparison of jk at the overpotential of 50 mV (unpatterned) and j0 (patterned) of the four catalysts.

Fig. 3. (a) HER polarization curves of Ni/C, B-Ni/C-X and Pt/C in Ar-saturated 1 mol/L KOH at the rotating speed of 1600 r/min. (b) HER Tafel slopes measured according to the HER performance in (a). (c) EIS of Ni/C, B-Ni/C-X and Pt/C. (d) chronopotentiometry curves of Pt/C and B-Ni/C-2 under current density of 10 mA cm?2.

Fig. 4. (a) Schematic diagram of d-p hybrid orbital and adsorption of OH. (b) The d-orbital and p-orbital partial density of states in B-Ni and Ni. (c,d) Isosurface diagram of OH adsorption surface of Ni and B-Ni. (e) Free energy diagram of HOR on B-Ni and Ni.

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