Single transition metal atom modified MoSe as a promising electrocatalyst for nitrogen Fixation: A first-principles study
Single atom electrocatalysts show great potential to nitrogen reduction reaction (NRR). Here, we studied transition metals (V, Cr, Nb, Mo, Ta, W) doped on MoSe2 as single atom electrocatalysts by first-principles theory. We investigated different NRR pathways and its corresponding Gibbs free energy....
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| Veröffentlicht in: | Chemical physics letters 2021-10, Vol.780, Article 138939 |
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| container_title | Chemical physics letters |
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| creator | Chen, Can Cao, Juexian Yin, Wenjin Zhang, Qi Yao, Yongsheng Wei, Xiaolin |
| description | Single atom electrocatalysts show great potential to nitrogen reduction reaction (NRR). Here, we studied transition metals (V, Cr, Nb, Mo, Ta, W) doped on MoSe2 as single atom electrocatalysts by first-principles theory. We investigated different NRR pathways and its corresponding Gibbs free energy. It is found that W/MoSe2 has a better NRR catalytic activity than others due to the larger charge composition with N2 molecule. Furthermore, the limiting potential has a quasi-linear relationship with the N2 adsorption energy, which is also related to the changes of charge composition. The result highlights a new family of efficient TM/MoSe2 catalysts for NRR. |
| doi_str_mv | 10.1016/j.cplett.2021.138939 |
| format | Article |
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Here, we studied transition metals (V, Cr, Nb, Mo, Ta, W) doped on MoSe2 as single atom electrocatalysts by first-principles theory. We investigated different NRR pathways and its corresponding Gibbs free energy. It is found that W/MoSe2 has a better NRR catalytic activity than others due to the larger charge composition with N2 molecule. Furthermore, the limiting potential has a quasi-linear relationship with the N2 adsorption energy, which is also related to the changes of charge composition. 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Here, we studied transition metals (V, Cr, Nb, Mo, Ta, W) doped on MoSe2 as single atom electrocatalysts by first-principles theory. We investigated different NRR pathways and its corresponding Gibbs free energy. It is found that W/MoSe2 has a better NRR catalytic activity than others due to the larger charge composition with N2 molecule. Furthermore, the limiting potential has a quasi-linear relationship with the N2 adsorption energy, which is also related to the changes of charge composition. 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Here, we studied transition metals (V, Cr, Nb, Mo, Ta, W) doped on MoSe2 as single atom electrocatalysts by first-principles theory. We investigated different NRR pathways and its corresponding Gibbs free energy. It is found that W/MoSe2 has a better NRR catalytic activity than others due to the larger charge composition with N2 molecule. Furthermore, the limiting potential has a quasi-linear relationship with the N2 adsorption energy, which is also related to the changes of charge composition. The result highlights a new family of efficient TM/MoSe2 catalysts for NRR.</abstract><cop>AMSTERDAM</cop><pub>Elsevier</pub><doi>10.1016/j.cplett.2021.138939</doi><tpages>7</tpages></addata></record> |
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| title | Single transition metal atom modified MoSe as a promising electrocatalyst for nitrogen Fixation: A first-principles study |
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