Methane conversion by transition metal-doped vanadium oxide clusters

Shen, Yuebo; Du, Qiuying; Zhao, Yanyan; Zhou, Si

doi:10.1016/j.cplett.2021.138829

Cited by 7 publications

(3 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…92 Shen et al identified a linear correlation between methane adsorption energy and the p-band center difference between the spin-up and spin-down channels of the active Lewis basic oxygen atom of magnetic TM-doped [V 2 O 5 ] n clusters (n = 2, 3, 4). 93 Further, methane C−H bond activation energy was found to correlate linearly with the Lewis acidity (through fluoride affinity) of the La 3+ and Brønsted basicity (through proton affinity) of O 2− of La 2 O 3 . 94 Furthermore, chemisorption of CO 2 at La 3+ -O 2− site pair was identified as a robust descriptor for methane C−H activation.…”

Section: ■ Methane Activation and Conversionmentioning

confidence: 89%

“…The Bader charge, projected band centers (i.e., O p-band and W d-band centers), and binding energy of hydrogen within intercalated H x WO 3 lattice have been used to probe Lewis acid–base properties of tungsten trioxide . Shen et al identified a linear correlation between methane adsorption energy and the p-band center difference between the spin-up and spin-down channels of the active Lewis basic oxygen atom of magnetic TM-doped [V 2 O 5 ] n clusters ( n = 2, 3, 4) . Further, methane C–H bond activation energy was found to correlate linearly with the Lewis acidity (through fluoride affinity) of the La 3+ and Brønsted basicity (through proton affinity) of O 2– of La 2 O 3 .…”

Section: Methane Activation and Conversionmentioning

confidence: 99%

See 1 more Smart Citation

Structure–Activity Relationships in Lewis Acid–Base Heterogeneous Catalysis

Abdelgaid

Mpourmpakis

2022

ACS Catal.

View full text Add to dashboard Cite

Heterogeneous catalysts are the key components in industrial chemical transformations. Metal oxides are particularly appealing as catalysts owing to their inherent Lewis acid–base properties that facilitate the activation of chemically inert paraffinic C–H bonds. Computational chemistry provides a rich mechanistic understanding of catalyst functionality through the calculation of accurate thermodynamic and kinetic data that cannot be experimentally accessible. Using these data, one can relate the energy needed for elementary reaction steps with properties of the catalyst, paving the way for computational catalyst discovery. At the heart of this process is the development of structure–activity relationships (SARs) that facilitate the rapid prediction of promising catalytic materials for energy intense industrial transformations, guiding experimentation. In this review article, we highlight SARs on oxides for chemical reactions of high industrial relevance including (i) methane activation and conversion, (ii) alkane dehydrogenation, and (iii) alcohol dehydration. We also discuss current limitations and challenges on SARs and propose future steps to advance catalyst discovery.

show abstract

Section: ■ Methane Activation and Conversionmentioning

confidence: 89%

Section: Methane Activation and Conversionmentioning

confidence: 99%

Structure–Activity Relationships in Lewis Acid–Base Heterogeneous Catalysis

Abdelgaid

Mpourmpakis

2022

ACS Catal.

View full text Add to dashboard Cite

show abstract

“…73 There are reports of similar methane oxidation with other transition metal oxides such as NiO, 74 CuO, 75 MnO x , 76 MoO 3 77 and V 2 O 5 . 78 Numerous reports are available on ceria-based oxides because they uptake or release oxygen easily and increase oxygen mobility via redox processes. 79 For example, Fan et al synthesized CoAlO x /CeO 2 catalysts via different methods such as impregnation-combustion and plasma treatment.…”

Section: Dalton Transactions Perspectivementioning

confidence: 99%