期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 112, 期 46, 页码 18017-18027出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp8050559
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资金
- National Science Council, Republic of China [NSC 96-2221-E-492-008]
- INER
- Emory University
- National Center for Theoretical Sciences, Taiwan
This study investigates the adsorption configurations and the dissociative reactions of HN3 on the TiO2 anatase (101) surface by first-principles calculations. The results show that there are six different adsorption configurations of HN3 adsorbed on the surface. Among those adsorption configurations, the most stable adsorbate configuration is side-on HN(N-2)-Ti(a), with an adsorption energy of 10.2 kcal/mol. In addition, for the HN3 fragments, the most stable adsorbate is Ti-(H)N-O(a), with an adsorption energy of 69.8 kcal/mol. The effect of the H present in the coadsorbed configuration significantly increases the adsorption energy by 46.4, 44.2, and 49.2 kcal/mol for the adsorbates of N-3-Ti(a), Ti-N-3-O(a), and Ti-N-3-Ti(a), respectively. The lowest two energy levels for dissociative adsorbates are Ti-(H)N-O(a) + N-2-Ti(a) and N-3-Ti(a)(a) + H-O(a), and their energies are 5.7 and -12.8 kcal/mol, respectively. In addition, for the latter dissociative adsorbates, the two lowest energy barriers for these adsorbates that transit from their initial end-to-end Ti-N3H center dot center dot center dot O*(a) and end-to-end Ti-N3H-O(a) are approximately 2.6 kcal/mol. The comparison made between HN3 on both anatase and rutile surfaces shows that the reactions of dissociative adsorptions of HN3 are endothermic for Ti-(H)N-O(a) + N-2-Ti(a) and exothermic for N-3-Ti(a)(a) + O-H(a) on the anatase (101) surface, while both are exothermic on the rutile (110) surface.
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