A First Principle Comparative Study on Chemisorption of H-2 on C-60, C-80, and Sc3N@C-80 in Gas Phase and Chemisorption of H-2 on Solid Phase C-60

作者：Wang, Hongtao; Chen, Lijuan; Lv, Yongkang^*; Liu, Jianwen; Feng, Gang

来源：Journal of Nanomaterials, 2014, 2014: 676908.

DOI：10.1155/2014/676908

The chemisorptions of H-2 on fullerenes C-60 and C-80, endofullerene Sc3C@C-80 and solid C-60 were comparatively studied. A chain reaction mechanism for dissociative adsorption of H-2 on solid C-60 is proposed under high pressure. The breaking of H-H bond is concerted with the formation of two C-H bonds on two adjacent C-60 in solid phase. The adsorption process is facilitated by the application of high pressure. The initial H-2 adsorption on two adjacent C-60 gives a much lower barrier 1.36 eV in comparison with the barrier of adsorption on a single C-60 (about 3.0 eV). As the stereo conjugate aromaticity of C-60 is destructed by the initial adsorption, some active sites are created. Hence the successive adsorption becomes easier with much low barriers (0.6 eV). In addition, further adsorption can create new active sites for the next adsorption. Thus, a chain reaction path is formed with the initial adsorption dominating the whole adsorption process.

• 出版日期2014
• 单位中国石油化工股份有限公司上海石油化工研究院; 国家超级计算深圳中心; 太原理工大学