| 초록 |
Catalysts that are highly selective and active for H2 production from HCOOH decomposition are indispensible to realize HCOOH-based hydrogen storage and distribution. In this study, we identify two effective routes to promoting the Pd catalyst for selectiev H2 production from HCOOH by investigating the effects of early transition metals (Sc, Ti, V, and Cr) incorporated into the Pd core suing the density functional theory calculations. First, the asymmetric modification of the Pd surface electronic structure can be an effective route to accelerating the H2 production rate. Second, in-plane lattice contraction of the Pd surface can be an effective route to suppressing the CO production. The unraveled atomic-scale factors underlying the promotion of the Pd surface catalytic properties provide useful insights into the efforts to overcome limitations of current catalyst technologies in maing the HCOOH-based H2 storage and distribution economically feasible. |
