The role of Ga in the acetylene adsorption on PdGa intermetallic

• Published in: Applied surface science Vol. 435; pp. 568 - 573
• Main Authors: Sandoval, M., Bechthold, P., Orazi, V., González, E.A., Juan, A., Jasen, P.V.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30-03-2018
• Subjects: Acetylene; DFT; Hydrogenation; Intermetallic; PdGa; DFT; PdGa; Intermetallic; Hydrogenation; Acetylene
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2017.11.140

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•Ga atoms on PdGa(110) surface interact with intermediates in the acetylene hydrogenation.•Metal atoms decrease their bonding for C2H2 on C2H3 and recover for C2H4.•Ga form part of the active site.•C2H2 interact to Pd atoms and one Ga atom.•In the last two hydrogenation steps the Ga atoms shows a small interaction with the formed products.
We performed density functional calculation of the acetylene hydrogenation reaction on the PdGa(110) surface. The reaction C2H2+H2 → C2H4 is modeled and understood in terms of chemical bonding change. The evolution of electronic structure and electron density plot also shed more light on the role of Pd, Ga and C2H2 during the hydrogenation reactions. This new way of looking at a particular chemical reaction includes the changes in bond order in the different reaction steps. As mentioned before the role of Ga is revealed as a part of the active site and not a single spacer.