Ru–polyoxometalate as a single-atom electrocatalyst for N2 reduction to NH3 with high selectivity at applied voltage: a perspective from DFT studies

Many highly active electrocatalysts for the reduction of N2 to NH3 (NRR) have been synthesized but suffer from poor selectivity. One crucial reason is that the adsorption of hydrogen often dominates at the active centers at applied voltage, which leads to the competitive hydrogen evolution reaction....

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-04, Vol.22 (14), p.7234-7240
Hauptverfasser:	Lin, Linghui, Gao, Liye, Xie, Ke, Jiang, Rong, Sen, Lin
Format:	Artikel
Sprache:	eng
Schlagworte:	Ammonia Density functional theory Electric potential Electrocatalysts Hydrogen evolution reactions Reduction Selectivity Voltage
Online-Zugang:	Volltext
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