Fig. 1: Theoretical insights into trimer Ni1Sb2 site. | Nature Communications

Fig. 1: Theoretical insights into trimer Ni1Sb2 site.

From: Mechanism driven design of trimer Ni1Sb2 site delivering superior hydrogenation selectivity to ethylene

Fig. 1: Theoretical insights into trimer Ni1Sb2 site.The alternative text for this image may have been generated using AI.

a Two-dimensional contours of the charge density difference of NiZn(110), NiGa(110), and NiSb(101) surfaces, where the units of the color bars are e·Bohr−3. Top and front views on the adsorption configurations of acetylene (b) and ethylene (c) adsorbed on Ni(111) and NiSb(101) surfaces, as well as the corresponding charge density distributions based on Bader charge analyses. The red and blue isosurfaces represent the accumulation and depletion of the electron density, respectively. The red arrows indicate the direction of charge transfer between the surfaces and the adsorbates. d Free energy profiles for sequential hydrogenation processes of acetylene to ethane on the Ni(111) and NiSb(101) surfaces, and the configurations of intermediates involved in the hydrogenation of C2H4. The blue and red arrows highlight the adsorption energies of C2H2 and C2H4 on the Ni(111) and NiSb(101) surfaces, respectively.

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