A DFT Study of Alkenes and Alkynes Reacting with H-GaN (0001) Surface

作者：Hu Chun Li; Chen Yong; Li Jun Qian^*; Zhang Yong Fan

来源：Chinese Journal of Structural Chemistry, 2009, 28(1): 125-131.

• alkenes
• alkynes
• H-GaN (0001) surface
• DFT
• reaction pathway

The addition reactions of alkenes and alkynes to the H-terminated GaN (0001) surface with a Ga dangling-bond have been studied employing periodic density functional theory (PDFT) calculations. Detailed information on the reaction pathways of these alkenes and alkynes with H-GaN (0001) surface is provided, which indicates that the reactions contain two steps separated by the metastable intermediates: elementary addition reaction and H-abstraction process. From the energy curves, the reactions are clearly viable in the cases of ethene, styrene and phenylacetylene; while for ethyne, the H-abstraction barrier is higher than the desorption barrier of the intermediate, so the adsorbed C(2)H(2) in intermediate is more likely to be desorbed back into the gas phase than to form a stable adsorbed species. Furthermore, it is obvious that for either alkenes or alkynes, the systems substituted by phenyl have more stable intermediates because pi conjugation could improve their stabilities.

• 出版日期2009
• 单位福州大学