Iron covalent doping in WB2 to boost its hydrogen evolution activity,Inorganic Chemistry Frontiers

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Iron covalent doping in WB2 to boost its hydrogen evolution activity
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2021-12-08 , DOI: 10.1039/d1qi01419f
Meng Jin _{1,

2} , Yanyan Liu _{1,

2} , Jialu Wang _{1,

2} , Xian Zhang _{1,

2} , Miaomiao Han ₃ , Yunxia Zhang _{1,

2} , Guozhong Wang _{1,

2} , Haimin Zhang _{1,

2}

Affiliation

We report an iron covalent doping approach capable of effectively facilitating the hydrogen evolution reaction (HER) activity of tungsten boride (WB₂). The results demonstrated that Fe-doped WB₂ (Fe-WB₂) can deliver high current densities of 10, 100 and 200 mA cm⁻² at low HER overpotentials of 68, 265 and 320 mV in 0.5 M H₂SO₄, respectively. The theoretical calculations unveiled that Fe doping provides high-efficiency HER activity sites, namely, Fe sites in Fe-WB₂ (001) with the lowest H* adsorption free energy value of 0.324 eV and the lowest thermodynamic limiting potential of −1.102 V. Additionally, it was found that Fe-WB₂ is also electrocatalytically active toward the nitrogen reduction reaction (NRR), with an NH₃ yield rate of 35.5 μg h⁻¹ mg⁻¹ at −0.15 V (vs. RHE) in 0.05 M H₂SO₄. This is ascribed to Fe doping in WB₂ (001) decreasing the reaction free energy of the first hydrogenation reaction of the NRR from 0.837 to 0.732 eV and thus boosting the NRR activity of W sites, but the NRR selectivity is lower (faradaic efficiency of 0.78%) due to the superior HER of Fe-WB₂.

更新日期：2021-12-22

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