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Investigating the catalytic behavior of the liquid fuels on well-defined dual sites is crucial in understanding electrocatalytic reactions. Herein, concept holding bidirectional electronegativity dominant d-band center regulation on Pt-Rh dual sites is proposed to tailor the catalytic behaviors toward methanol oxidation reaction (MOR). The Pt-Rh dual sites are engineered by introducing the low-electronegativity Ga/Ni and high-electronegativity W elements in PtRhGaNiW high-entropy alloy (HEA), which can drive the electron cloud of Pt-Rh dual sites redispersing over a wide orbit window. The optimized Pt-Rh dual sites in PtRhGaNiW HEA nanowire achieve a high current density of 5.61 mA cm−2 toward MOR, which is 3.38 and 9.75 times than that of PtRh alloy (1.66 mA cm−2) and Pt/C (0.57 mA cm−2), as well as remarkably stability and COads poisonous resistance. The theoretical calculations further disclose that the redistribution of surface localized electron around Pt-Rh dual sites can p ....
Transition-metal alloys are currently drawing increasing attention as promising electrocatalysts for the alkaline hydrogen evolution reaction (HER). However, traditional density-functional-theory-derived d-band theory fails to describe the hydrogen adsorption energy (ΔGH) on hollow sites. Herein, by studying the ΔGH for a series of Ni−M (M=Ti, V, Cr, Mn, Fe, Co, Cu, Zn, Mo, W) bimetallic alloys, an improved d-band center was provided and a potential NiCu electrocatalyst with a near-optimal ΔGH was discovered. Moreover, oxygen atoms were introduced into Ni−M (O−NiM) to balance the adsorption/desorption of hydroxyl species. The tailored electrocatalytic sites for water dissociation can synergistically accelerate the multi-step alkaline HER. The prepared O−NiCu shows the optimum HER activity with a low overpotential of 23 mV at 10 mA cm−2. This work not only broadens the applicability of d-band theory, but also provides crucial understanding for designing efficient HER electr ....