Q-Chem dataset for descriptor-governed gas activation on Fe-, Co-, and Ni-doped B5 clusters

Description

This is a data set of DFT study to clarify how Fe, Co, and Ni dopants tune CO2, N2, and O2 binding on B5 clusters.

Steps to reproduce

This is a data set of DFT study to clarify how Fe, Co, and Ni dopants tune CO2, N2, and O2 binding on B5 clusters. Geometry optimizations and frequency analyses were carried out at the ωB97X-D/def2-TZVP level, with def2-SVP used only for selected 300 K AIMD validation. The ground states are the doublet B5Fe, the triplet B5Co, and the doublet B5Ni. Adsorption energies, gas-bond elongation, HOMO-LUMO gap changes, conceptual DFT descriptors, and AIMD stability metrics reveal a non-monotonic Fe-Co-Ni response. B5Ni strongly activates CO2 (Eads = -5.00 eV), indicating a catalytic rather than reversible sensing regime. B5Fe gives the strongest O2 activation (Eads = -2.12 eV; Δr = 0.117 Å) and significant N2 adsorption, whereas B5Co provides the most balanced N2/O2 sensing window. Thus, gas response is governed by convergent spin-state, softness, gap, bond-activation, and dynamic-stability effects.

Institutions

• Cenderawasih University

  Papua, Jayapura

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