title: CO Adsorption on GaPd-Unravelling the Chemical Bonding in Real Space.
abstract: The electron localizability indicator-an efficient quantum chemical tool for analysis of chemical bonding-is applied to unveil the chemical bonding behind the CO adsorption on the (1‾ 1‾ 1‾ ) surface of the highly selective semi-hydrogenation catalyst GaPd. Refining the commonly applied Blyholder model, the obtained results are in excellent agreement with previous experimental and theoretical findings. The clean GaPd(1‾ 1‾ 1‾ ) surface presents unshielded negatively charged Pd centers and positively charged Ga species partially shielded by dangling bonds. The CO molecule adsorbs on-top of the Pd centers perperdicular to the surface, while no CO-Ga interaction is observed. The chemical bonding analysis results in deep understanding, thus enabling a cost efficient route to innovative materials by reverse engineering.
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany.|Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Sebastián Alarcón
authors.initials: SA
authors.lastname: Villaseca
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany.
authors.forename: Alim
authors.initials: A
authors.lastname: Ormeci
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Sergey V
authors.initials: SV
authors.lastname: Levchenko
authors.affiliation: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
authors.forename: Robert
authors.initials: R
authors.lastname: Schlögl
authors.affiliation: Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187, Dresden, Germany.
authors.forename: Yuri
authors.initials: Y
authors.lastname: Grin
authors.affiliation: Technische Universität Chemnitz, Straße der Nationen 62, 09111, Chemnitz, Germany.
authors.forename: Marc
authors.initials: M
authors.lastname: Armbrüster
keywords: CO; PdGa; adsorption; charge transfer; electron localizability indicator