A theoretical study for methanol synthesis by CO2 hydrogenation

Kakumoto, Terumitsu; Watanabe, Taiki

doi:10.1016/s0920-5861(96)00194-0

Cited by 28 publications

(15 citation statements)

References 3 publications

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“…Cu/ZnO and Cu/ZnO/ZrO 2 catalysts have been intensively studied for the direct synthesis of methanol from CO 2 and H 2 . This basic catalyst is often modified by addition of different oxides to improve its activity and stability.…”

Section: Synthesis Of Methanolmentioning

confidence: 99%

Use of carbon dioxide as feedstock for chemicals and fuels: homogeneous and heterogeneous catalysis

Dibenedetto

Angelini

Stufano

2013

J of Chemical Tech & Biotech

183

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CO2 is considered to play a key role in an eventual climate change, due to its accumulation in the atmosphere. The control of its emission represents a challenging task that requires new ideas and new technologies. The use of perennial energy sources and renewable fuels instead of fossil fuels and the conversion of CO2 into useful products are receiving increased attention. The utilization of CO2 as a raw material for the synthesis of chemicals and fuels is an area in which scientists and industrialists are much involved: the implementation of such technology on a large scale would allow a change from a linear use of fossil carbon to its cyclic use, mimicking Nature. In this paper the use of CO2 as building block is discussed. CO2 can replace toxic species such as phosgene in low energy processes, or can be used as source of carbon for the synthesis of energy products. The reactions with dihydrogen, alcohols, epoxides, amines, olefins, dienes, and other unsaturated hydrocarbons are discussed, under various reaction conditions, using metal systems or enzymes as catalysts. The formation of products such as formic acid and its esters, formamides, methanol, dimethyl carbonate, alkylene carbonates, carbamic acid esters, lactones, carboxylic acids, and polycarbonates, is described. The factors that have limited so far the conversion of large volumes of CO2 are analyzed and options for large‐scale CO2 catalytic conversion into chemicals and fuels are discussed. Both homogeneous and heterogeneous catalysts are considered and the pros and cons of their use highlighted. © 2013 Society of Chemical Industry

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Section: Synthesis Of Methanolmentioning

confidence: 99%

Use of carbon dioxide as feedstock for chemicals and fuels: homogeneous and heterogeneous catalysis

Dibenedetto

Angelini

Stufano

2013

J of Chemical Tech & Biotech

183

View full text Add to dashboard Cite

show abstract

“…Due to the involvement of the same molecules, and perhaps of similar intermediates, the above reactions deserve analogous catalyst formulations, including copper as the active phase [1- 6,21,33,[40][41][42][43][44][45]. In addition, they occur in a relatively narrow range of temperature (200-300 C), the lower limit relying on kinetic factors, while, at industrial scale, yield optimisation deserves different operating pressures.…”

Section: Thermodynamic Aspects Of Methanol Synthesis Reactionsmentioning

confidence: 99%

Latest Advances in the Catalytic Hydrogenation of Carbon Dioxide to Methanol/Dimethylether

Arena

Mezzatesta

Spadaro

et al. 2014

Green Chemistry and Sustainable Technology

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“…In the 1990s, Kakumoto et al [24,25] carried out ab initio calculations to study the stability of the reaction intermediates in methanol synthesis by CO 2 over small Cu, CuO and CuZnO clusters [24]. While the models are too simplified compared to real catalyst surfaces, some useful insights have been provided.…”

Section: Cationic Cumentioning

confidence: 99%

“…From thermodynamics, the most endothermic step is the formaldehyde hydrogenation to methoxy ( + 0.46eV), and this route appears to proceed facilely. It was noticed that the stability of some adsorbates and the reaction barrier of key reactions can be changed by changing the electronic state of the model clusters [25]. For example, the stability of formate and formaldehyde intermediates increases as the total charge increases, while the stability of methoxy species was almost constant for the total charge from 0 to + 0.4.…”

Section: Cationic Cumentioning

confidence: 99%

“…On the other hand, theoretical simulations, in particular those based on first principles calculations, have demonstrated their ability in providing deep insight into the microscopic mechanism and the kinetics of heterogeneous catalytic process including those at the solid-gas interface and solid-liquid interface [17][18][19][20][21][22]. Recent years have witnessed the great progress in theoretical simulations to resolve the atomic level picture on the reaction mechanism and kinetics of methanol synthesis from CO 2 hydrogenation [3,[23][24][25][26][27][28][29][30][31][32].…”

Section: Introductionmentioning

confidence: 99%

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Mechanism and kinetics for methanol synthesis from CO2/H2 over Cu and Cu/oxide surfaces: Recent investigations by first-principles-based simulation

Sun

Liu

2011

Front. Chem. China

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The efficient fixation and utilization of CO 2 has been consistently pursued by chemists for decades. Although Cu-based catalysts, e.g., Cu/ZnO/Al 2 O 3 , have been widely used in industry for methanol synthesis from CO 2 hydrogenation (CO 2 + 3H 2 !H 3 COH + H 2 O), many issues on the mechanism and the kinetics remain largely uncertain. For example, the surface site for CO 2 activation and the synergetic effect between Cu and oxide have been hotly debated in literature. In the past few years, theoretical modeling on pure Cu surfaces and Cu/oxide interfaces has been utilized to provide insight into these important questions. Here we will review the recent theoretical advances on simulating this complex heterogeneous catalytic process with first principles density functional theory (DFT) calculations and kinetics modeling. The theoretical results on the mechanism and the kinetics are compared and summarized.

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A theoretical study for methanol synthesis by CO2 hydrogenation

Cited by 28 publications

References 3 publications

Use of carbon dioxide as feedstock for chemicals and fuels: homogeneous and heterogeneous catalysis

Use of carbon dioxide as feedstock for chemicals and fuels: homogeneous and heterogeneous catalysis

Latest Advances in the Catalytic Hydrogenation of Carbon Dioxide to Methanol/Dimethylether

Mechanism and kinetics for methanol synthesis from CO2/H2 over Cu and Cu/oxide surfaces: Recent investigations by first-principles-based simulation

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