CO₂ reduction reaction on double metal atoms doped nanocages (Sc₂-Si₄₄, V₂-C₅₈, V₂-Al₂₉N₂₉, Ti₂-Ge₇₀ and Fe₂-B₄₀P₄₀) as catalysts

The catalytic activity of Vanadium, Scandium, Titanium and Ferrum (Sc, V, Ti and Fe) doped Carbon, Silicon, Germanium, Aluminum Nitride and Boron Phosphide (C₆₀, Si₄₆, Al₃₀N₃₀, Ge₇₂ and B₄₁P₄₁) nanocages for reduction reaction of carbon dioxide are investigated. The ∆E_binding of V₂-C₅₈, Sc₂-Si₄₄, V₂-Al₂₉N₂₉, Ti₂-Ge₇₀ and Fe₂-B₄₀P₄₀ nanocages are -5.90, -6.23, -6.13, -7.28 and -6.97 eV, respectively. The ∆E_formation of V₂-C₅₈, Sc₂-Si₄₄, V₂-Al₂₉N₂₉, Ti₂-Ge₇₀ and Fe₂-B₄₀P₄₀ nanocages are -4.54, -4.84, -4.76, -5.66 and -5.42 eV, respectively. The ∆E_binding and ∆E_formation of double metal atoms doped nanocages are demonstrated that they are stable nano-structures. The rate-determining step for CH₄ and CH₃OH production is the catalyst-*CO → catalyst-*CHO on double metal atoms doped nanocages. The overpotential of CH₃OH and CH₄ production on Ti₂-Ge₇₀, Fe₂-B₄₀P₄₀, V₂-C₅₈, V₂-Al₂₉N₂₉ and Sc₂-Si₄₄ nanocages are 0.19 to 0.26 V and 0.18 to 0.24 V, respectively. The Sc₂-Si₄₄, V₂-Al₂₉N₂₉, Ti₂-Ge₇₀ and Fe₂-B₄₀P₄₀ can catalyze the CO₂-RR with high efficiency. The double metal atoms doped nanocages (Ti₂-Ge₇₀, Fe₂-B₄₀P₄₀, V₂-C₅₈, V₂-Al₂₉N₂₉ and Sc₂-Si₄₄) can be considered as electro-catalysts for CH₄ and CO₃OH creation from CO₂ reduction reaction.