Unknown

Dataset Information

0

Understanding the CH4 Conversion over Metal Dimers from First Principles.

ABSTRACT: Inspired by the advantages of bi-atom catalysts and recent exciting progresses of nanozymes, by means of density functional theory (DFT) computations, we explored the potential of metal dimers embedded in phthalocyanine monolayers (M2-Pc), which mimics the binuclear centers of methane monooxygenase, as catalysts for methane conversion using H2O2 as an oxidant. In total, 26 transition metal (from group IB to VIIIB) and four main group metal (M = Al, Ga, Sn and Bi) dimers were considered, and two methane conversion routes, namely *O-assisted and *OH-assisted mechanisms were systematically studied. The results show that methane conversion proceeds via an *OH-assisted mechanism on the Ti2-Pc, Zr2-Pc and Ta2-Pc, a combination of *O- and *OH-assisted mechanism on the surface of Sc2-Pc, respectively. Our theoretical work may provide impetus to developing new catalysts for methane conversion and help stimulate further studies on metal dimer catalysts for other catalytic reactions.

SUBMITTER: Meng H 

PROVIDER: S-EPMC9100024 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature

Json Xml
altmetric image

Publications

Understanding the CH<sub>4</sub> Conversion over Metal Dimers from First Principles.

Meng Haihong H   Han Bing B   Li Fengyu F   Zhao Jingxiang J   Chen Zhongfang Z  

Nanomaterials (Basel, Switzerland) 20220429 9

Inspired by the advantages of bi-atom catalysts and recent exciting progresses of nanozymes, by means of density functional theory (DFT) computations, we explored the potential of metal dimers embedded in phthalocyanine monolayers (M<sub>2</sub>-Pc), which mimics the binuclear centers of methane monooxygenase, as catalysts for methane conversion using H<sub>2</sub>O<sub>2</sub> as an oxidant. In total, 26 transition metal (from group IB to VIIIB) and four main group metal (M = Al, Ga, Sn and Bi)  ...[more]

Similar Datasets

Unknown First-Principles Kinetic Monte Carlo Simulations for Single-Cluster Catalysis: Study of CO<sub>2</sub> and CH<sub>4</sub> Conversion on Pt/HfC.
| S-EPMC11851442 | biostudies-literature
Unknown NO reduction over an Al-embedded MoS<sub>2</sub> monolayer: a first-principles study.
| S-EPMC9075936 | biostudies-literature
Unknown High Conversion of Concentrated Sugars to 5-Hydroxymethylfurfural over a Metal-free Carbon Catalyst: Role of Glucose-Fructose Dimers.
| S-EPMC10620938 | biostudies-literature
Unknown First principles study for band engineering of KNbO<sub>3</sub> with 3d transition metal substitution.
| S-EPMC9061214 | biostudies-literature
Unknown Selective CO<sub>2</sub> reduction to CH<sub>3</sub>OH over atomic dual-metal sites embedded in a metal-organic framework with high-energy radiation.
| S-EPMC10409780 | biostudies-literature
Unknown First-Principles Perspective on Gas Adsorption by [Fe<sub>4</sub>S<sub>4</sub>]-Based Metal-Organic Frameworks.
| S-EPMC9835974 | biostudies-literature
Unknown First-Principles Insights into Highly Sensitive and Reusable MoS<sub>2</sub> Monolayers for Heavy Metal Detection.
| S-EPMC11355996 | biostudies-literature
Unknown Efficient and selective photocatalytic CH<sub>4</sub> conversion to CH<sub>3</sub>OH with O<sub>2</sub> by controlling overoxidation on TiO<sub>2</sub>.
| S-EPMC8329221 | biostudies-literature
Unknown Conversion of La<sub>2</sub>Ti<sub>2</sub>O<sub>7</sub> to LaTiO<sub>2</sub>N <i>via</i> ammonolysis: a first-principles investigation.
| S-EPMC10395003 | biostudies-literature
Unknown Electronic and optical properties of orthorhombic (CH<sub>3</sub>NH<sub>3</sub>)BX<sub>3</sub> (B = Sn, Pb; X = F, Cl, Br, I) perovskites: a first-principles investigation.
| S-EPMC9034229 | biostudies-literature