To understand the catalytic mechanism, the two mostimportant elementary steps of ammonia decomposition, namely the initialcleavage of the NH2−H bond and the nitrogen recombination, have beenstudied using density functional theory on a carbon nanotube depositedwith Rux (x = 1, 2, 6, and 13) clusters. The results indicate the reactionsteps are catalyzed at Ru sites with barriers significantly lower than those onRu(0001), but the barriers have a strong dependence on the size of thecluster. It is also found that Ru sites at the interface with the carbonnanotube are more active, showing a strong interfacial effect due apparentlyto facile charge transfer from the carbon nanotube to interfacial metalatoms.
To understand the catalytic mechanism, the two mostimportant elementary steps of ammonia decomposition, namely the initialcleavage of the NH2−H bond and the nitrogen recombination, have beenstudied using density functional theory on a carbon nanotube depositedwith Rux (x = 1, 2, 6, and 13) clusters. The results indicate the reactionsteps are catalyzed at Ru sites with barriers significantly lower than those onRu(0001), but the barriers have a strong dependence on the size of thecluster. It is also found that Ru sites at the interface with the carbonnanotube are more active, showing a strong interfacial effect due apparentlyto facile charge transfer from the carbon nanotube to interfacial metalatoms.<br>
正在翻译中..