Hydrogen spillover, a common active species migration phenomenon, has drawn
tremendous attention in the past few years. The spilled atomic hydrogen can not only …

Hydrogen spillover, involving the surface migration of dissociated hydrogen atoms from
active metal sites to the relatively inert catalyst support, plays a crucial role in hydrogen …

Despite extensive studies of hydrogen spillover on single-atom alloy surfaces, a thorough
understanding of the structure–activity relationship is still lacking. Here, we investigate H2 …

Hydrogen spillover is crucial for hydrogenation reactions on supported catalysts. The
properties of supports have been reported very important for affecting hydrogen spillover …

Direct CO2 hydrogenation to liquid fuels is a sustainable approach to decarbonize the future
air transport. This reaction proceeds through a tandem pathway involving the reverse water …

Hydrogen spillover is an elusive process, and its characterization, using experimental
probes and ab initio modeling, poses a serious challenge. In this work, the nuclear quantum …

We have conducted nonlocal periodic density functional theory (DFT) calculations of N-
heterocyclic carbenes (NHCs) adsorbed to Pd/Cu (100), Pt/Cu (100), Pd/Ag (100), and Pt/Ag …

Formic acid (HCOOH) is one of the essential molecules for CO2 utilization including
methanol synthesis and hydrogen carriers. In this study, we have investigated the chemical …

Palladium is a unique metal that can dissociate molecular hydrogen, adsorb and absorb
atomic hydrogen, and it also plays an important role as homogeneous and heterogeneous …