Coupling of Methane and Carbon Dioxide Mediated by Diatomic Copper Boride Cations

Chen, Qiang; Zhao, Yan‐Xia; Jiang, Lixue; Chen, Jiaojiao; He, Sheng‐Gui

doi:10.1002/ange.201808780

Cited by 11 publications

(3 citation statements)

References 85 publications

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“… [15–16] For the case of CO 2 activation, Sc + /Y + /La + /Ti + /Zr + /Hf + /Nb + /Ta + /W + and Mo/W oxide clusters can reduce CO 2 to CO through oxygen‐atom abstraction; [17–18] metal hydrides, FeH − /CoH − /CuH − /PtH 3 − , can convert CO 2 into hydrogenation product HCO 2 − through direct hydride transfer [19–21] . Nevertheless, the mutual transformation of both CH 4 and CO 2 that mediated by such ionic clusters are rare, where the limited examples are Ta + and CuB + couple CH 4 and CO 2 to produce ketene; [22–25] dinuclear clusters, RhVO 3 − and RhTiO 2 − , mediate the conversion of CH 4 and CO 2 to produce methanol and formaldehyde or syngas, respectively [26–27] …”

Section: Introductionmentioning

confidence: 99%

Elucidating the Mechanism of Simultaneous Activation of CH₄ and CO₂ Mediated by Single Group 10 Metal Anions in Gas Phase

et al. 2022

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Quantum chemistry calculations predict that besides the reported single metal anion Pt À , Ni À can also mediate the coconversion of CO 2 and CH 4 to form [CH 3 À M(CO 2 )À H]complex, followed by transformation to CÀ C coupling product [H 3 CCOOÀ MÀ H] À (A), hydrogenation products [H 3 CÀ MÀ OCOH] À (B) and [H 3 CÀ MÀ COOH] À . For Pd À , a fourth product channel leading to PdCO 2 À …CH 4 becomes more competitive. For Ni À , the feed order must be CO 2 first, as the weaker donor-acceptor interaction between Ni À and CH 4 increases the CÀ H activation barrier, which is reduced by [NiÀ CO 2 ] À . For Ni À /Pt À , the highly exothermic products A and B are similarly stable with submerged barrier that favors B. The smaller barrier difference between A and B for Ni À suggests the CÀ C coupling product is more competitive in the presence of Ni À than Pt À . The charge redistribution from M À is the driving force for product B channel. This study adds our understanding of single atomic anions to activate CH 4 and CO 2 simultaneously.

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Section: Introductionmentioning

confidence: 99%

Elucidating the Mechanism of Simultaneous Activation of CH₄ and CO₂ Mediated by Single Group 10 Metal Anions in Gas Phase

et al. 2022

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“…Di alam semesta Nitrogen berada pada urutan ke-7 dari total kelimpahannya didalam galaksi bima sakti dan tata surya. Pada suhu dan tekanan standar atom nitrogen membentuk dua atom dengan unsur yang sama membentuk dinitrogen, yang merupakan suatu gas diatomik (39)(40)(41) yang tak berwarna dan tak berbau dengan rumus kimia N2. Dinitrogen membentuk sekitar 78% atmosfer bumi, membuatnya sebagai unsur mandiri yang paling melimpah.…”

Section: Karakter Atom Penyusun Dari Senyawa Nh4cl 51 Nitrogen N Gamunclassified

Analisis Molekular dan Transpor Ion Amonium Clorida

Rhaska¹,

Zainul²

2019

Preprint

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Ammonium Chlorida merupakan seanyawa anorganik dengan rumus kimia NH4Cl, berupa garam Kristal putih yang sangat mudah larut dalam air.Ammonium Chlorida banyak digunakan pada bidang industry. Tujuan dari review ini untuk mengetahui karakteristik molekul dan transpor ion Ammonium Chlorida. Metode yang digunakan untuk mengetahui karakteristik molekul yaitu metode pemodelan komputasi di ChemOffice 15.0, dan untuk mengetahui transpor ion Ammonium Chlorida yaitu dengan parameter konduktivitas, viskositas, mobilitas ion, dan gerakan hanyut.Hasil yang didapat yaitu struktur molekul Ammonium Chlorida pada analisis molekuler 2D, dan bentuk molekul 3D. Ammonium klorida memiliki sifat termokimia dalam fasa solid dengan ΔS,C,ΔHf,ΔG pada tekanan 1 atm pada suhu 25°C yang masing-masing memiliki nilai 94,56 J mol-1 K-1, 84,1 J mol-1 K-1, -314,43 kJmol-1, dan -202,97 kJmol-1. Pada suhu yang 100°C dengan tekanan yang sama 1 atm ΔH reaksi yang didapatkan bernilai positif sehingga reaksi pembentukan NH4Cl bersifat endotermis. Interaksi molekul yang terjadi pada ion NH4Cl dapat diperhatikan melalui beberapa parameter, diantaranya adalah konduktivitas, mobilitas, serta kecepatan hanyut ionnya. Konduktivitas dari NH4Cl dipengaruhi oleh konsentrasi, semakin banyak ion yang ada dalam larutan maka mobilitas ion yang juga berhubungan dengan kecepatan hanyut dalam larutan akan semakin berkurang sehingga nilai konduktivitas akan menurun. Mobilitas ion NH4+ yaitu 3,5×10-8m2s-1V-1, serta kecepatan hanyut NH4Cl sebesar 3,00 V/cm. Berdasrkan metoda komputasi dengan ChemOffice 3D, energy yang dibutuhkan NH4Cl untuk bergerak sebesar 14,87 kcal/mol

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“…In this process, methane is first activated on isolated Ta + to yield a metal‐carbene complex TaCH 2 + , which is further functionalized by CO 2 insertion forming C 2 H 2 O, most likely with ketene structure [6a] . By now, only two more species, namely CuB + and RhVO 3 − , have been reported as viable catalysts for the coupling reaction [6b,c] . Tantalum as a potential catalyst has proven to be versatile and can be used in a large variety of coupling reactions as recently demonstrated on the non‐oxidative coupling of methane, [8] methane oxidation, [9] and ammonia synthesis [10] …”

Section: Introductionmentioning

confidence: 99%

Direct Coupling of Methane and Carbon Dioxide on Tantalum Cluster Cations

Lengyel

Levin

Ončák

et al. 2022

Chemistry A European J

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Understanding molecular‐scale reaction mechanisms is crucial for the design of modern catalysts with industrial prospect. Through joint experimental and computational studies, we investigate the direct coupling reaction of CH4 and CO2, two abundant greenhouse gases, mediated by Ta1,4+ ions to form larger oxygenated hydrocarbons. Coherent with proposed elementary steps, we expose products of CH4 dehydrogenation [Ta1,4CH2]+ to CO2 in a ring electrode ion trap. Product analysis and reaction kinetics indicate a predisposition of the tetramers for C−O coupling with a conversion to products of CH2O, whereas atomic cations enable C−C coupling yielding CH2CO. Selected experimental findings are supported by thermodynamic computations, connecting structure, electronic properties, and catalyst function. Moreover, the study of bare Ta1,4+ compounds indicates that methane dehydrogenation is a significant initial step in the direct coupling reaction, enabling new, yet unknown reaction pathways.

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Coupling of Methane and Carbon Dioxide Mediated by Diatomic Copper Boride Cations

Abstract: Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

Cited by 11 publications

References 85 publications

Elucidating the Mechanism of Simultaneous Activation of CH₄ and CO₂ Mediated by Single Group 10 Metal Anions in Gas Phase

Elucidating the Mechanism of Simultaneous Activation of CH₄ and CO₂ Mediated by Single Group 10 Metal Anions in Gas Phase

Analisis Molekular dan Transpor Ion Amonium Clorida

Direct Coupling of Methane and Carbon Dioxide on Tantalum Cluster Cations

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Coupling of Methane and Carbon Dioxide Mediated by Diatomic Copper Boride Cations

Abstract: Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

Cited by 11 publications

References 85 publications

Elucidating the Mechanism of Simultaneous Activation of CH4 and CO2 Mediated by Single Group 10 Metal Anions in Gas Phase

Elucidating the Mechanism of Simultaneous Activation of CH4 and CO2 Mediated by Single Group 10 Metal Anions in Gas Phase

Analisis Molekular dan Transpor Ion Amonium Clorida

Direct Coupling of Methane and Carbon Dioxide on Tantalum Cluster Cations

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Product

Resources

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Elucidating the Mechanism of Simultaneous Activation of CH₄ and CO₂ Mediated by Single Group 10 Metal Anions in Gas Phase

Elucidating the Mechanism of Simultaneous Activation of CH₄ and CO₂ Mediated by Single Group 10 Metal Anions in Gas Phase