A First Principle Comparative Study on Chemisorption of H2on C60, C80, and Sc3N@C80in Gas Phase and Chemisorption of H2on Solid Phase C60

摘要

The chemisorptions of H2on fullerenes C60and C80, endofullerene Sc3C@C80and solid C60were comparatively studied. A chain reaction mechanism for dissociative adsorption of H2on solid C60is proposed under high pressure. The breaking of H–H bond is concerted with the formation of two C–H bonds on two adjacent C60in solid phase. The adsorption process is facilitated by the application of high pressure. The initial H2adsorption on two adjacent C60gives a much lower barrier 1.36 eV in comparison with the barrier of adsorption on a single C60(about 3.0 eV). As the stereo conjugate aromaticity of C60is 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.