the superior catalytic co oxidation capacity of a cr-phthalocyanine porous sheet - pc sheet
The size of an organic metal sheet containing regular and separately distributed transition atoms (TMs)
Due to their flexibility in synthesis, they have received great attention.
Defined geometry and potential applications in hydrogen storage, electronic circuits, Quantum Hall effects, and spin electrons.
Here, for the first time, we have studied the superior catalytic CO oxidation capability of Cr-
First through Lang-Hinshelwood (LH)
Mechanism, then through Eley-Rideal (ER)mechanism.
Compared with precious metal-based catalysts or graphene-loaded catalysts, the system we studied has the following unique features: no poisoning effect and clustering problems, low-
High temperature oxidation-low cost
Scale catalytic CO oxidation in industry. Periodic spin-
Unrestricted density functional theory calculations were performed using the DMol code.
Generalized Gradient Approximation (GGA)
With Perdew-Burke-Ernzerhof (PBE)
Describe the exchange and associated potential using functional.
Density half nuclear pseudo potential (DSPPs)
Electron calculations were performed for C, O, and N atoms, while the core electrons were replaced by a single effective pseudo-potential including the TM atomic relativity effect.
Polarization of double values (DNP)
The base group is used to set the global orbit cutoff radius of the real space to 4.
Ensure high quality results. We used a PBE-
The D scheme with griemm vdW correction has been well validated to describe the adsorption of small molecules on 2D nano-materials.
We applied periodic boundary conditions with a vacuum space of 15 kbps to avoid the interaction between the TMPc sheet and its adjacent periodic images.
A single cell is used to simulate a 2D TMPc system because the effect of magnetic coupling between single cells on its catalytic performance is negligible.
Search for geometric optimization and transition states (TS)
Sample the briyuan area with 5 × 1 u2005 k.
For the calculation of electronic structure, a Monkhorst-
The packing scheme of 19 × 1 × k point grid is adopted.
In the absence of any symmetric constraints, the atoms are completely relaxed and the convergence of energy, force and displacement is set to 1 × 10 ha ha, 0. 002u2005Ha/Å and 0.
005 u2005 Å respectively. All the self-
Consistent fields (SCF)
Calculated with a convergence criterion of 1 × 10 ha ha without any smearing.
Locate the transition state by a complete LST/QST protocol involving linear synchronous transmission (LST)
After maximization, there is a repeated Total gradient (CG)
Then carry out secondary synchronous traffic (QST)
Maximization of a gradient with a repeated total of gradient (CG)
Improvement between them.
TS optimization was performed to confirm that the TSs for positioning contains only one imaginary frequency.
Elastic belt with a light push (NEB)
The method is used for MEP verification of preliminary reaction steps.