International Journal of Quantum Chemistry
International Journal of Quantum Chemistry
4 years ago

Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111)

Combined plane wave and localized orbital electronic structure calculation: Adsorption energy of hydrogen on Pd(111)
Takayoshi Ishimoto, Hiroyuki Kai
To achieve the necessary accuracy when calculating the electronic structures of materials, for example, for surface or bulk models, we propose a combined plane wave (PW) and localized orbital (LO) electronic structure calculation approach. A high level theory calculation based on the LO approach can be used to describe chemical reactions and other electronic processes using a cluster model. Conversely, the electronic structure of a surface or bulk model is best calculated using a PW approach. In this study, we analyzed the potential energy surface of a hydrogen atom adsorption on a Pd(111) surface using our proposed combined PW and LO approach. We clearly demonstrate that the combined PW and LO approach is both effective and necessary to determine local surface phenomena. We expect that the proposed approach will be effective for a broad range of applications in the material science field. Plane wave (PW) and localized orbital (LO) approaches are combined to achieve accurate electronic structure calculation for applications to material sciences. To demonstrate the advantages of the proposed approach, the potential energy surface of the hydrogen atom adsorption on Pd(111) was analyzed. The combined PW and LO approach showed good agreement with experimental results and can be generalized to various types of applications in material sciences.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/qua.25452

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