Multi-scale computational investigation of Ag-doped two-dimensional Zn-based MOFs for storage and release of small NO and CO bioactive molecules

Abstract

Nitric oxide (NO) and carbon monoxide (CO) are two important gasotransmitters with critical biological roles in the body. Due to their short lifetime and dangerous side effects in high concentrations,...

Exploring the Role of Functional Groups in Modulating NO and CO Adsorption and Diffusion in 2D (Zn)MOF-470: A Multiscale Computational Study

“…In the case of CO, from Figure S10, in all types of functional groups, the diffusion of CO molecules is anisotropic. Previous research has confirmed that the diffusion of NO and CO molecules within the (Zn)­MOF-470 structure is anisotropic . Adding functional groups and the directional interactions of guest molecules with these functional groups as well as the change of diffusion space and release of molecules have caused a change in the direction of the movement of NO molecules.…”

“…70 The geometry optimization of several configurations, as well as the computation of potential energies between NO−NO, CO−CO, CO−H 2 O, NO−H 2 O, and H 2 O−H 2 O, were carried out using the coupled-cluster singles and doubles with perturbative triples method (CCSD(T)) with the aug-cc-pVQZ basis set. To correct for binding energies, all calculations incorporated the basis set superposition error (BSSE) 71 and were performed with a tight optimization condition. Potential energy curves for interactions of NO, CO, and H 2 O are provided in detail in a previous work.…”

“…The isotherm for the adsorption of H 2 O at 298 K and 1 bar that was obtained from the research conducted by Lin et al was employed as a standard for evaluating our simulation results in comparison with existing experimental data, thereby serving to validate our methodology. The validation of the H 2 adsorption isotherm, which was assessed at 77 K and 1 bar, is accessible in our previously published article . NO and CO were defined as diatomic molecules, and all GCMC simulations facilitated the rotation, translation, reinsertion, and swap moves of the guest molecules.…”

High power density output and durability of microbial fuel cells enabled by dispersed cobalt nanoparticles on nitrogen-doped carbon as the cathode electrocatalyst

“…Besides, bacteria in the solution of MFCs will propagate on the cathode, contaminating the cathode electrocatalyst and deteriorating the durability of MFCs. 10–12…”

“…Besides, bacteria in the solution of MFCs will propagate on the cathode, contaminating the cathode electrocatalyst and deteriorating the durability of MFCs. [10][11][12] To address the high-cost of platinum, non-noble transition metal compounds are considered as promising candidates because of their low-cost and Pt-like electrocatalytic activity. [13][14][15] Among these candidates, Co-based electrocatalysts are most attractive, because they not only present Pt-like electrocatalytic activity towards the ORR but also can prevent the cathode becoming contaminated with bacteria that grow on the cathode and reduce the active cathode sites.…”