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. 2026 Aug 14;12(33):eaeg1691. doi: 10.1126/sciadv.aeg1691

Fig. 3. Guest-specific structural transformation of Ni(BIC)2.

Fig. 3.

(A to D) HRTEM images along the direction of pore-diagonal (A) before and (B) after PX adsorption, and the fast Fourier transform images along the direction of pore diameter (C) before and (D) after PX adsorption. (E to H) DFT calculated adsorption binding sites and interaction energy (ΔEint) between xylene isomer molecules and frameworks for (E) PX, (F) EB, (G) MX, and (H) OX, respectively (color code: Ni, purple; C, gray; O, red; N, blue; H, white. The unit of distance is angstrom). (I) Total adsorption energy (ΔEtot) and framework deformation energy (ΔEdef) diagram of xylene isomers on Ni(BIC)2 (color code: PX, blue; EB, green; MX, yellow; OX, gray). (J and K) Illustration of desorption mechanisms in (J) flexible and (K) rigid frameworks. Noted that the adsorption/desorption process is illustrated in two steps, with [Ni(BIC)2(x)] denoting different framework states: [Ni(BIC)2(1)] for the undeformed, guest-free framework; [Ni(BIC)2(2)]‡ for the deformed, guest-free framework; and [Ni(BIC)2(2)] for the deformed, guest-loaded framework. In the real adsorption/desorption process, these two steps are supposed to occur simultaneously, and [Ni(BIC)2(2)]‡ is a hypothetical state.