First-principles design of a Mg-porphyrin nanoring sensor via dipole moment and dispersion energy engineering for high-sensitivity detection of hazardous industrial gases.

This study employs density functional theory (DFT) with Grimme's D3-BJ dispersion correction to investigate the adsorption of six hazardous industrial gases (HIGas) including cyanogen chloride (CNCl), formaldehyde (CH2O), cyanogen (C2N2), hydrogen cy…

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