Be₁₂O₁₂ Nano-cage as a Promising Catalyst for CO₂ Hydrogenation.

ABSTRACT: An efficient conversion of CO₂ into valuable fuels and chemicals has been hotly pursued recently. Here, for the first time, we have explored a series of M₁₂x₁₂ nano-cages (M = B, Al, Be, Mg; X = N, P, O) for catalysis of CO₂ to HCOOH. Two steps are identified in the hydrogenation process, namely, H₂ activation to 2H*, and then 2H* transfer to CO₂ forming HCOOH, where the barriers of two H* transfer are lower than that of the H₂ activation reaction. Among the studied cages, Be₁₂O₁₂ is found to have the lowest barrier in the whole reaction process, showing two kinds of reaction mechanisms for 2H* (simultaneous transfer and a step-wise transfer with a quite low barrier). Moreover, the H₂

SUBMITTER: Zhu H 

PROVIDER: S-EPMC5241807 | biostudies-literature | 2017 Jan

REPOSITORIES: biostudies-literature