CO adsorption on the GaPd() surface: a comparative DFT study using different functionals
文献信息
S. V. Levchenko
CO adsorption on the polar () surface of the intermetallic compound GaPd is examined within ab initio methods using an all-electron full-potential electronic structure approach. Comparison between the PW-LDA, GGA-PBE, GGA-RPBE, GGA-revPBE, and hybrid HSE06 functionals is considered through bulk, clean surface and CO adsorption calculations. The choice of the functional is found to have a strong influence in the description of single CO adsorption on the surface model proposed in literature. As expected from the so called “CO adsorption puzzle”, differences in the obtained results demonstrate that classic LDA and PBE functionals can only partially describe the complex CO adsorption bonding scenario on a surface containing transition metal elements (in this case Pd atoms), where the energies of the substrate–adsorbate electronic states are shifted, yielding important differences in the absolute values of the adsorption energies, vibrational frequencies and surface–adsorbate interaction. So far the hybrid functional HSE06 correctly retrieves all the tendencies observed experimentally as confirmed by comparing our first-principles results to experimental findings.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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