Enhanced catalytic activity for CO oxidation by Fe-Adsorbing on BN under mild condition: A promising single-atom catalyst

Phys. Chem. Chem. Phys.

et al. 2021

Section: Conventional Revised Langmuir-hinshelwood Pathwaysupporting

confidence: 90%

The formation and evolution of carbonate species in CO oxidation over mono-dispersed Fe on graphene

Zhu

Feng

Phys. Chem. Chem. Phys.

et al. 2021

“…In the TS2 structure, the V─O bond distance decreased from 3.005 to 2.439 Å. This calculated energy barrier for this process is only 5 kcal mol −1 , which is much lower than the values in the literature such as Ru-doped BN nanosheets (8.5 kcal mol −1 ), [75] Fedoped BN nanosheets (17.5 kcal mol −1 ), [76] and MnN-embedded graphene (15.9 kcal mol −1 ). [77] Then, a CO 2 molecule is generated in the CO 2 -V/C 2 N structure.…”

Section: N 2 O Reduction Mechanism On the Tm/c 2 N (Tm = V And Mn) Ca...mentioning

confidence: 58%

Potential of Single Transition Metal Atom Embedded C₂N as Efficient Catalysts for N₂O Reduction: Theoretical Investigation

Sheng

2023

Advcd Theory and Sims

Converting the toxic air pollutant N 2 O into less harmful gas has potential advantages. Herein, the feasibility of the N 2 O reduction reaction over pristine C 2 N and TM/C 2 N (TM = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) monolayers are explored by density functional theory calculations with Grimme-D3 correction. The results reveal that the existence of TM atoms indeed improves the adsorption performance of C 2 N, where the TM atoms act as both electron acceptors and donors, favoring the activation of N 2 O and CO molecules. Based on thermal stability, selectivity, and catalytic activity, TM/C 2 N (TM = V and Mn) catalysts are screened from the above transition metal atoms. In particular, N 2 O reduction is a thermodynamically and kinetically favorable pathway, which can take place with negligible energy barriers on V/C 2 N and Mn/C 2 N catalysts. The CO 2 desorption on V/C 2 N and Mn/C 2 N catalysts is the rate-limiting step with the desorption barrier of only 13.1 and 15.1 kcal mol −1 , respectively. These results suggest that the screened TM/C 2 N (TM = V and Mn) materials can be used as promising catalysts for the adsorption and reduction of environmentally unfriendly N 2 O molecules.

“…Commonly, the energy difference (E LÀH ) between the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO) reflects the stability of the material. 64 The embedding of Al significantly decreases the E LÀH , where the calculated E LÀH values of the pristine C 2 N monolayer and Al-C 2 N are 83.7 and 31.8 kcal mol À1 , respectively. This means that the activity and stability have enhanced after Al is adsorbed.…”

Section: Geometric Optimization and Stabilitymentioning

confidence: 94%

Al-Embedded C₂N: a DFT study on a promising catalyst for CO oxidation

2022

New J. Chem.