3d transitional-metal single atom catalysis toward hydrogen evolution reaction on MXenes supports
Autor: | Zihan Shen, Danxi Yang, Shiguo Ma, Zhifen Luo, Nijing Guo, Xiaoli Fan, Yan Hu, Yurong An |
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Rok vydání: | 2020 |
Předmět: |
Materials science
Renewable Energy Sustainability and the Environment Energy Engineering and Power Technology 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences 0104 chemical sciences Gibbs free energy Catalysis Metal symbols.namesake Crystallography Fuel Technology Adsorption Transition metal visual_art Atom visual_art.visual_art_medium symbols Thermal stability 0210 nano-technology MXenes |
Zdroj: | International Journal of Hydrogen Energy. 45:14396-14406 |
ISSN: | 0360-3199 |
Popis: | 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 Cr2CO2 and Mo2CO2 and the catalytic activity of the single atom sites for hydrogen evolution reaction (HER). Sixteen single atom sites, M-Cr2CO2 (M = Sc, Ti, V, Cr, Mn, Fe, Co, Cu and Zn) and M-Mo2CO2 (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 Cr2CO2 and Mo2CO2 and find that Cr, Fe, Zn on Cr2CO2 and Sc, V on Mo2CO2 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 Cr2CO2 and Mo2CO2, in terms of the supporting not only stabilize but also works together with the anchored single atom M as active catalyst toward HER. |
Databáze: | OpenAIRE |
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