Fig. 6: Simulations of hydrogen spillover in Pd/CNT + ZnZrOx.
From: Engineering nanoscale H supply chain to accelerate methanol synthesis on ZnZrOx
a Atomic models of CNT(5,5) on ZnZrOx and Pd on carbon (a graphene sheet) for H spillover. b Energy profile for movement of one H from hydrogen-saturated Pd to the graphene sheet with a pre-adsorbed H atom (IS initial state, TS transition state, and FS final state). c Energy profile for spillover of the single H atom from CNT(5,5) to ZnZrOx. d Energy profile for spillover of one H atom from CNT(5,5) with another H atom adsorbed on it to ZnZrOx.
