Theoretical studies of CO and NO on CuO and Cu2O(110) surfaces |
| |
| Affiliation: | 1. Institute of Physics, Faculty of Science, P. J. Šafárik University, Park Angelinum 9, 041 54 Košice, Slovakia;2. Applied Chemistry Department, V. N. Karazin Kharkiv National University, Svobody Sq. 4, 61022 Kharkiv, Ukraine;3. Institute of Chemistry, Jan Kochanowski University, Świętokrzyska 15G, 25-406 Kielce, Poland;4. Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okólna Str. 2, P.O. Box 1410, 50-950 Wrocław, Poland;5. SSI “Institute for Single Crystals”, National Academy of Science of Ukraine, Nauky Ave. 60, 61001 Kharkiv, Ukraine;1. Department of Physics, Anna University, Chennai, 600025, India;2. Department of Physics, Indian Institute of Science Education & Research (IISER), Mohali, Chandigarh, 160019, India;1. Dipartimento di Ingegneria Chimica, dei Materiali e della Produzione Industriale, Università di Napoli Federico II, P.le Tecchio 80, 80125 Naples, Italy;2. Istituto di Ricerche sulla Combustione – CNR, P.le Tecchio 80, 80125 Naples, Italy;1. Department of Neurosurgery, Barrow Neurological Institute, St. Joseph’s Hospital and Medical Center, Phoenix, Arizona, USA;2. San Diego Spine Foundation, Scripps Clinic Division of Orthopedic Surgery, La Jolla, California, USA |
| |
| Abstract: | The characteristics of CO and NO adsorption on surfaces of CuO(110) and Cu2O(110) have been studied by using the self-consistent-charge discrete variational Xa method (SCC-DV-Xa). The calculated results show that the CO and NO molecules are perpendicularly adsorbed on cuprous ions of Cu2O and cupric ions of CuO, respectively and with oxygen pointing upward in both cases. The order of chemisorption energy of the four adsorbed systems is: CuO-NO > Cu2O-CO > Cu2O-NO > CuO-CO. In all chemisorptions discussed d orbitals of Cu do play an important role. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
