Selected properties of Pt(111) modified surfaces: A DFT study |
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| Institution: | 1. Institute of Theoretical Chemistry, Ulm University, D-89069 Ulm, Germany;2. Instituto de Química, Universidade Federal de Mato Grosso do Sul, 79074–460 Campo Grande-MS, Brazil;1. INFIQC, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Haya de la Torre S/N, Ciudad Universitaria, 5000 Córdoba, Argentina;2. Instituto de Ingeniería Electroquímica y Corrosión and CONICET, Universidad Nacional del Sur, B8000CPB Bahía Blanca, Argentina |
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| Abstract: | Density functional theory calculations were employed to investigate the electronic properties of a Pt(111) surface modified with foreign atoms. The effects of alloying platinum with molybdenum, palladium, and tin changed the interaction between adsorbate orbital and metal d band. This letter discusses the interaction between metal atoms and adsorbate and its influence on electronic structure rearrangement of the species—changes that must be taken into account to explain the behavior of catalytic systems and sensors. Mo/Pt(111) and Sn/Pt(111) exhibited lower susceptibility to poisoning by CO, compared with pure platinum. Both Pt-based materials are expected to find utility in electrodes for alcohol and hydrogen oxidation. |
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