Bond making and breaking on transition-metal surfaces: Theoretical projections based on bond-order conservation |
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| Affiliation: | 1. Chemical Biology Program, Chulabhorn Graduate Institute, Kamphaeng Phet 6, Bangkok 10210, Thailand;2. Laboratory of Medicinal Chemistry, Chulabhorn Research Institute, Kamphaeng Phet 6, Bangkok 10210, Thailand;3. Center of Excellence on Environmental Health and Toxicology, CHE, Ministry of Education, Bangkok 10210, Thailand;1. Department of Semiconductor Science, Dongguk University-Seoul, Seoul 04623, Republic of Korea;2. Quantum-Functional Semiconductor Research Center, Dongguk University-Seoul, Seoul 04623, Republic of Korea;3. Nano Information Technology Academy, Dongguk University-Seoul, Seoul 04623, Republic of Korea;4. Institute of Microelectronics Technology and High-Purity Materials, Russian Academy of Sciences, 142432 Chernogolovka, Russia;1. State Key Laboratory for Powder Metallurgy, Central South University, Changsha, China;2. School of Chemistry and Chemical Engineering, Central South University, Changsha, China;3. Hunan YouXian No.1 Middle School, Zhuzhou, China |
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| Abstract: | Our analytic Morse-potential model of chemisorption based on bond-order conservation [Surface Sci. 150 (1985) L115; 163 (1985) L645, L730] has been used to calculate the heats of chemisorption of various diatomic AB and polyatomic ABx species (coordinated via A) and to estimate the activation barriers for their dissociation and transformations. Examples include adspecies such as CHx, NHx, OHx, and possible intermediates and elementary steps of reactions such as CO + O → CO2, NO + N → N2 + O, N2 + H2 → NH3, H2 + O2 → H2O, and CO + H2 → CH4. Both the qualitative projections and numerical estimates are in good agreement with experiment. In particular, it is shown that (1) the most reactive adspecies should be the most weakly bound, and (2) the recombination activation barrier should primarily depend on (and may even be close to) the heat of chemisorption of the weaker bound partner. |
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