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CO 2  conversion to value-added chemicals requires efficient catalytic CO 2  reduction. Activation of CO 2  using 14 phosphine–borane frustrated Lewis pair catalysts was done computationally using B3LYP-D3/6-31++G(d,p)/PCM/THF and M06-2X/6-311++G(d,p)/PCM/THF methods. We designed 14 catalysts, 12 of which exhibit better catalytic activity towards CO 2  activation. Moreover, the catalytic mechanisms of compounds  12  and  4  were predicted, and they showed an efficient catalytic system for CO 2  reduction to CO, HCHO and HCOOH. Catalysts  2 ,  3  and  4 , with the same methylene linker, have activation energies of 20.5, 18.3 and 10.4 kcal/mol, respectively. This indicates that the catalytic activity of the compound is highly influenced by the ligand bound to borane and phosphine. Compound  4  with the CO 2  activation energy of 10.4 kcal/mol is the most efficient catalyst for CO 2  activation ever reported among phosphine–borane catalysts. The energy barriers for H 2  activation with catalyst  12  (Δ G‡  = 26.6 kcal/mol) and  4  (Δ G‡  = 34.0 kcal/mol) are higher than the HCOOH releasing activation energy. The designed compounds will help to synthesise efficient metal-free phosphine–borane catalysts. Our results also indicate that phosphine–borane catalysts are promising candidates for CO 2  reduction and direct hydrogenation.

Phosphine–borane catalysts for CO 2 activation and reduction: a computational study