A series of acetylene-linked specialized donor–acceptor (D–A) type conjugated microporous polymers (CMPs) were synthesized by varying the acceptor strength and π-conjugated units. These structural modifications were found to influence key factors such as exciton binding energy and charge dynamics, thereby influencing the photocatalytic CO2 reduction to methanol. 

To understand the origin of the different gas selectivities toward CO2, H2, and CH4 in TUS-621 and TUS-622, we first examined their electronic structures through density of states (DOS) analysis. Notably, both frameworks exhibit nearly identical global electronic characteristics. The overall DOS profiles, as well as the p-orbital occupancy and p-band centers, are essentially indistinguishable. This suggests that, from a bulk electronic perspective, the two COFs are electronically similar despite their markedly different gas adsorption behavior. Furthermore, upon adsorption, CO2 shows peak broadening in TUS-621 relative to TUS-622 (indicative of stronger electronic coupling between the adsorbate and framework. This enhanced hybridization and DOS broadening collectively suggest a more effective electronic interaction between CO2 and the oxygen site in TUS-621.

Single atom catalysts (SACs) were screened for the simultaneous electrochemical reduction of CO₂ and NO₂⁻ towards urea formation, where only the NH₂ intermediate effectively couples with CO. The NH₂ adsorption free energy was identified as an effective energy descriptor with strong correlation to the limiting potential (R² = 0.93) and activation energy (R² = 0.99), while the occupancy of the dᵧz orbital was found to be the electronic origin of urea reactivity.

we have provided geometrical analysis and σ-electron donation (CO) and π-electron back-donation (dyz) to understand why MNxB systems are suitable for producing C2 products. This study opens the possibility of a future investigation in SAC for C2 products in CORR beyond Cu.

Density functional theory simulations revealed that entropy-driven stability and oxygen vacancy–induced lattice distortion in CMZCO synergistically tune the electronic structure, enhancing reaction activity and stability in agreement with experimental performance. 

DFT calculations revealed that Mo sites of MoS₂ nanosheets facilitate electron transfer to Cr(VI), confirming their role as active sites, while mechanical stress–induced band bending promotes charge separation and enhances reduction activity. 

Density functional theory calculations revealed that the CoNi₂S₄/Ni₃S₂ heterostructure exhibits a higher density of states near the Fermi level, enhanced quantum capacitance, and improved electronic conductivity, leading to superior charge storage capability and charge transfer characteristics. 

Density functional theory simulations revealed interaction energy and electronic state redistribution near the Fermi level in the nickel–cobalt hydroxide heterostructure, contributing to enhanced electrochemical properties.