Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study

Yang, Chunhua; Liu, Cailong; Wang, Yuxiu; Zhang, He-Na; He, Qiwen; Tang, Dai-Song; Wang, Xiaochun

doi:10.1039/d2cp03223f

Cited by 4 publications

(2 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The Grimme’s DFT-D2 van der Waals (vdW) correction was employed for evaluating the interaction between molecules and the CuPP-Grid molecular sieve . To fully optimize all atomic positions, the convergence criteria for force and plane-wave cutoff energy were set to 0.02 eV/Å and 10 –5 eV, respectively. − The thermal stability of CuPP-Grid was verified by performing ab initio molecular dynamics (AIMD) simulation using a Nosé–Hoover thermostat. In an NVT ensemble, the temperature was set as 300 K and the AIMD simulation lasted for 5 ps with a time step of 1 fs.…”

Section: Methodsmentioning

confidence: 99%

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

Wang,

He,

Tang

et al. 2023

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

Separation and purification of C 4 hydrocarbons are critical processes in the petrochemical industry. The purification performance of a 2D CuPP-Grid molecular sieve membrane is systematically explored by first-principles calculations. A "double-bond effect" will reduce the penetration diameter of molecules, the transferred electrons, and the charge density overlaps between molecules and the molecular sieve, thus making a C 4 H 6 molecule with two carbon−carbon double bonds pass through a pore without a diffusion barrier. An i-C 4 H 10 molecule without a double bond has the highest diffusion barrier of 0.52 eV. Interestingly, the passing i-C 4 H 10 molecule will cause the reversal of the magnetic property of the CuPP-Grid membrane, which can be applied for detection. Remarkably, under 150−400 K, the C 4 H 6 /n-C 4 H 8 , C 4 H 6 /i-C 4 H 8 , and C 4 H 6 /i-C 4 H 10 selectivities of the CuPP-Grid membrane are in the relatively high range of 10 2 −10 26 with superior permeance. Our research theoretically verifies the feasibility of designing a kind of 2D nanomolecular sieve material for the efficient purification of 1,3-butadiene in the petrochemical industry.

show abstract

Section: Methodsmentioning

confidence: 99%

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

Wang,

He,

Tang

et al. 2023

ACS Appl. Nano Mater.

Self Cite

View full text Add to dashboard Cite

show abstract

“…This would favor the formation of doped monolayers. In order to further examine the thermal stability of the most stable doped configurations, 49 the AIMD simulation is shown in Figure 2b−d. The results reveal that there are no obvious structural distortion and bond breaking with the vibration of the doped configurations around the equilibrium position, demonstrating the good structural stability and experimental feasibility.…”

Section: Structures and Electronic Structures Of H-bp And Tm-bpmentioning

confidence: 99%

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

Jia,

Bai,

Zhang

et al. 2023

J. Phys. Chem. C

View full text Add to dashboard Cite

The practical application of lithium–sulfur (Li–S) batteries is still hindered by some challenges, including sluggish transformation kinetics, the notorious shuttle effect, and the low utilization ratio of sulfur. Two-dimensional (2D) polar materials binding single atoms for catalysis are a promising approach to overcoming these obstacles. Herein, transition metal atom (Sc, Ti, and V)-doped hexagonal boron phosphide monolayers (TM-BP) are explored to reveal their potential as an anchoring and catalytic material using first-principles calculations. S8/Li2S n molecules can be anchored on TM-BP monolayers, and the solvent environment has only little effect on the anchoring strength. Importantly, the Sc-BP monolayer exhibits suitable catalytic activity through inhibiting the conversion of soluble Li2S8 to Li2S6, which can effectively suppress the accumulation of soluble lithium polysulfides in the electrolyte. The Ti/V-BP monolayer can improve the rate performance due to the fast reaction kinetics. Moreover, the decomposition of Li2S on monolayers shows low energy barrier, indicating that TM-BP can increase the utilization of sulfur and cycling performance of the Li–S battery. According to our results, TM-BP monolayers have the ability of addressing the obstacle in Li–S batteries due to their suitable anchoring performance and catalytic properties. They are a promising modification material for Li–S batteries.

show abstract

Computational Study of Single Metal Atom Anchored on Black Phosphorus for Methane Oxidation to Methanol by Nitrous Oxide

Wang

2023

Chemistry A European J

View full text Add to dashboard Cite

Direct conversion of methane to high-value-added transportable methanol is a great challenge, which requires high energy input to break the strong CÀ H bond. Developing efficient catalysts for methane oxidation to methanol under mild conditions is of vital importance. In this work, single transition metal atoms (TM=Fe, Co, Ni, Cu) anchored on black phosphorus (TM@BP) were studied as catalysts to assist the methane oxidation to methanol by means of first-principles calculations. The results indicate that Cu@BP exhibits an outstanding catalytic activity through the radical reaction pathways and the formation of the CuÀ O active site is ratedetermining with an energy barrier of 0.48 eV. Meanwhile, electronic structure calculations and dynamic simulations show that Cu@BP offers excellent thermal stability. Our calculations provide a new approach for the rational design of single atom catalysts for methane oxidation to methanol.

show abstract

Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study

Abstract: The methane oxidation to a high-value-added chemical, methanol, is a major challenge in catalysis, requiring high energy input to overcome the CH3-H bond activation energy barrier. Using density functional theory...

Cited by 4 publications

References 38 publications

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

Computational Study of Single Metal Atom Anchored on Black Phosphorus for Methane Oxidation to Methanol by Nitrous Oxide

Contact Info

Product

Resources

About

Efficient direct conversion of methane into methanol on CuZn hetero-diatomic catalysts with certain coordination spheres: a DFT study

Abstract: The methane oxidation to a high-value-added chemical, methanol, is a major challenge in catalysis, requiring high energy input to overcome the CH3-H bond activation energy barrier. Using density functional theory...

Cited by 4 publications

References 38 publications

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C4 Hydrocarbon Purification by a Double-Bond Effect

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C4 Hydrocarbon Purification by a Double-Bond Effect

Transition Metal-Doped Boron Phosphide Monolayer in Lithium–Sulfur Batteries with Anchoring Ability and Catalytic Performance: A First-Principles Study

Computational Study of Single Metal Atom Anchored on Black Phosphorus for Methane Oxidation to Methanol by Nitrous Oxide

Contact Info

Product

Resources

About

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect

First-Principles Investigation of Two-Dimensional CuPP-Grid Molecular Sieves for C₄ Hydrocarbon Purification by a Double-Bond Effect