dissociation

Here we provide the theoretical foundations for an alternative paradigm of molecular dissociation -- a “quantum nutcracker”. The two nutcracker jaws are transition-metal phthalocyanine and a metal substrate such as Cu(111) or Au(111), all of which are relatively inert on their own. Density-functional-theory calculations demonstrate that, when a H₂ molecule enters the channel between the jaws, it splits into two H atoms by quantum interactions and a gentle mechanical squeeze. Au-based nutcrackers are predicted to operate at room-temperature, while less-expensive Cu-based ones are predicted to be active at a slightly elevated temperature. Indirect experimental evidence is consistent with the present predictions. Such in silico design holds promise for inexpensive, high-performance heterogeneous catalysts for H₂ dissociation and may inspire new approaches to other complex reactions.