Fig. 4: Electronic structure and binding strength of H. | Nature Communications

Fig. 4: Electronic structure and binding strength of H.

From: Ordered clustering of single atomic Te vacancies in atomically thin PtTe2 promotes hydrogen evolution catalysis

Fig. 4: Electronic structure and binding strength of H.

a Formation energy of bilayer PtTe2-3Te, PtTe2-2Te, PtTe2-1Te, and PtTe2-0Te structures. b The calculated hydrogen adsorption free energy of different undercoordinated Pt sites in PtTe2. c Dependence of hydrogen adsorption free energy on Fermi softness of Pt sites in various PtTe2 structures. The nominal electronic temperature in weight function was set to 0.1. d DOS curves of Pt sites in PtTe2-3Te, PtTe2-2Te, and PtTe2-1Te structures. The orange, blue, and red lines represent the DOS of Pt1, Pt2, and Pt3 sites in the corresponding PtTe2-XTe structure, respectively. e The corresponding partial charge. The isosurface level was set to 0.002 e Å−3.

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