期刊論文

標題 DFT study of self-coupling reaction of CF2 coadsorbed on Cu(111) surface for forming CF2=CF2
學年 99
學期 1
出版(發表)日期 2011/01/01
作品名稱 DFT study of self-coupling reaction of CF2 coadsorbed on Cu(111) surface for forming CF2=CF2
作品名稱(其他語言)
著者 Lin, Jyh-Shing; Lu, Shao-Yu; Chou, Wen-Chi
單位 淡江大學化學學系
出版者 Amsterdam: Elsevier BV * North-Holland
著錄名稱、卷期、頁數 Surface Science 605(1-2), pp.131-137
摘要 Total energy calculations based on the density functional theory (DFT) with ultrasoft pseudopotential, generalized gradient spin-polarized approximation and the partial structural constraint path minimization (PSCPM) method were carried out to establish the energetically more favorable reaction pathways for the self-coupling reaction of coadsorbed CF2(ads) leading to the formation of CF2=CF2(ads) on the Cu(111) surface. In addition, the calculated electronic properties, namely partial density of states (PDOS), suggest that the initial breaking of the Cu(111)–CF2(ads) bond associating with the electron delocalization on the Cu(111) surface and the electron transfer from Cu(111) to both units of CF2(ads) are factors controlling the energy barrier for self-coupling reaction. Finally, the calculated energy barrier (0.310 eV) for the self-coupling reaction of CF2(ads) coadsorbed on the Cu(111) surface in comparison with that (0.204 eV) for the single α-fluoride elimination of adsorbed CF3(ads) on the Cu(111) surface qualitatively manifests that the formation of CF2 = CF2(g) at 250 K is limited by the self-coupling reaction of coadsorbed CF2(ads) instead of the single α-fluoride elimination of adsorbed CF3(ads).
關鍵字 Density functional theory;Cu(111) surface;Self-coupling reaction;Density of states; Ultrasoft pseudopotentials
語言 英文
ISSN 0039-6028
期刊性質 國外
收錄於 SCI
產學合作
通訊作者 Lin, Jyh-Shing
審稿制度
國別 荷蘭
公開徵稿
出版型式 紙本