A computational study of carbon dioxide adsorption on solid boron

Abstract

Capturing and sequestering carbon dioxide (CO₂) can provide a route to partial mitigation of climate change associated with anthropogenic CO₂ emissions. Here we report a comprehensive theoretical study of CO₂ adsorption on two phases of boron, α-B₁₂ and γ-B₂₈. The theoretical results demonstrate that the electron deficient boron materials, such as α-B₁₂ and γ-B₂₈, can bond strongly with CO₂ due to Lewis acid–base interactions because the electron density is higher on their surfaces. In order to evaluate the capacity of these boron materials for CO₂ capture, we also performed calculations with various degrees of CO₂ coverage. The computational results indicate CO₂ capture on the boron phases is a kinetically and thermodynamically feasible process, and therefore from this perspective these boron materials are predicted to be good candidates for CO₂ capture.