3d transitional-metal single atom catalysis toward hydrogen evolution reaction on MXenes supports. (21st May 2020)

• Record Type: Journal Article
• Authors: Shen, Zihan; Fan, Xiaoli; Ma, Shiguo; An, Yurong; Yang, Danxi; Guo, Nijing; Luo, Zhifen; Hu, Yan
• Is Part Of: International journal of hydrogen energy. Volume 45:Number 28(2020)
• Page Start: 14396
• Page End: 14406
• Publication Date: 2020-05-21
• Subjects: Hydrogen evolution reaction -- First-principles -- MXene -- Single atom catalysts; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2020.03.174
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: Single atom catalysis involving atomically dispersed metal active sites on the appropriate supports is the effective way to magnify the catalytic efficiency and reduce the cost. By performing the first-principles calculations, we studied the anchoring of 3d transitional-metal single atoms M (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) on the surfaces of MXenes Cr2 CO2 and Mo2 CO2 and the catalytic activity of the single atom sites for hydrogen evolution reaction (HER). Sixteen single atom sites, M-Cr2 CO2 (M = Sc, Ti, V, Cr, Mn, Fe, Co, Cu and Zn) and M-Mo2 CO2 (M = Sc, Ti, V, Cr, Mn, Fe and Zn) have been chosen via examining the energetical and thermal stability of the isolated M atoms on the substrates. More importantly, we have calculated the Gibbs free energy change (ΔGH ) of H adsorption on the surface of M anchored Cr2 CO2 and Mo2 CO2 and find that Cr, Fe, Zn on Cr2 CO2 and Sc, V on Mo2 CO2 are the promising single atom active sites toward HER. Additionally, our results show that M atoms adsorbing turns the nearby sites to be active for catalyzing HER. MXenes Cr2 CO2 and Mo2 CO2, in terms of the supporting not only stabilize but also works together with the anchored single atom M as active catalyst toward HER. Graphical abstract: Image 1 Highlights: Cr2 CO2 anchored Cr, Fe, Zn and Mo2 CO2 anchored Sc, V are the active SACs for HER. M atoms adsorbing turns the nearby sites on Cr2 CO2 and Mo2 CO2 to be active for catalyzing HER. Cr2 CO2 and Mo2 CO2 not only stabilizes also works with single atom M as active HER catalyst.