Some Attempts in the Rational Design of Heterogeneous Catalysts Using Density Functional Theory Calculations

Wang, Ziyun; Hu, P.

doi:10.1007/s11244-015-0406-9

Cited by 14 publications

(12 citation statements)

References 72 publications

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“…After they are desorbed and re‐adsorbed on the catalytic cobalt sites, a series of important secondary reactions occurred, primarily including hydrogenations to alkanes (reaction 1), hydrogenolysis and cracking to produce methane (reaction 2), and insertion reactions to increase carbon chain length (reaction 3) . On additional of 1‐decene as the co‐feedstock in syngas, reaction 3 is accelerated, reversing the β‐dehydrogenation process . Consequently, the long chain hydrocarbons with carbon numbers more than ten are substantially produced.…”

Section: Resultsmentioning

confidence: 99%

Selectively Converting Biomass to Jet Fuel in Large‐scale Apparatus

Sun

Fan³

et al. 2017

ChemCatChem

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Jet fuel is not easy to synthesize by the biomass‐to‐liquid (BTL) process owing to the limitation of the Anderson–Schulz–Flory (ASF) hydrocarbon distribution law in Fischer–Tropsch synthesis (FTS) with biomass‐derived syngas (CO+H2). Here, we realized an anti‐ASF distribution to selectively produce jet fuel from biomass on a large scale by addition of small amounts of 1‐olefin, a FTS product, into syngas, enhancing jet fuel selectivity in hydrocarbons up to 64 % and that in oil product to as high as 91 %. The Co/SiO2 catalyst (300 g) was loaded into a flow‐type three‐phase reactor and 120 h continuous operation was conducted by using the real‐time on‐line biomass‐derived syngas from an entrained bed gasifier of biomass (240 kg day−1) of Mitsubishi Heavy Industries, Ltd. The production rate of liquid oil reached 720 g kgcat−1 h−1. The structure of the fresh and used catalyst was characterized in detail, accompanied with lab‐scale data on reaction performance and catalyst properties. The stable technology process from biomass gasification to FTS, stable catalyst structure, and novel design of 1‐olefin addition are the key to success in selectively converting biomass to jet fuel on a large scale.

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Section: Resultsmentioning

confidence: 99%

Selectively Converting Biomass to Jet Fuel in Large‐scale Apparatus

Sun

Fan³

et al. 2017

ChemCatChem

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“…In this section, two examples of our previous design work will be reviewed briefly, including the design of active counter-electrode (CE) materials for the triiodide reduction reaction and bi-phase catalysts for hydrogenation of tertiary amides. More details of these design examples were recently reviewed and can be found elsewhere [23].…”

Section: Previous Design Workmentioning

confidence: 99%

Towards rational catalyst design: a general optimization framework

Wang

2016

Phil. Trans. R. Soc. A.

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Rational catalyst design is one of the most fundamental goals in heterogeneous catalysis. Herein, we briefly review our previous design work, and then introduce a general optimization framework, which converts catalyst design into an optimization problem. Furthermore, an example is given using the gradient ascent method to show how this framework can be used for rational catalyst design. This framework may be applied to other design schemes.

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“…However, the basic property that can be directly controlled experimentally in heterogeneous catalysis is the surface structure which results in the other properties, such as the adsorption energy and catalytic activity. If the relation between the catalyst structure and the adsorption energy is accessible, the activity of the catalyst can be directly linked to the catalyst structure and such a relation can not only significantly enhance the understanding of catalytic activity, but also make it possible to inversely design 9 the most active catalyst. In this work, we develop a framework to quantitatively describe the relation between the surface structure and the adsorption energy.…”

Section: Introductionmentioning

confidence: 99%

Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy

Wang

2017

Phys. Chem. Chem. Phys.

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The relation between surface structure and adsorption energy of adsorbate is of great importance in heterogeneous catalysis. Based on density functional theory calculations, we propose an explicit equation with three chemically meaningful terms, namely the bonding contribution equation, to quantitatively account the surface structures and the adsorption energies. Successful predictions of oxygen adsorption energies on complex alloy surfaces containing up to 4 components are demonstrated, and the generality of this equation is also tested using different surface sizes and other adsorbates. This work not only may offer a powerful tool to understand the structureadsorption relation, but also may be used to inversely design novel catalysts.

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Some Attempts in the Rational Design of Heterogeneous Catalysts Using Density Functional Theory Calculations

Cited by 14 publications

References 72 publications

Selectively Converting Biomass to Jet Fuel in Large‐scale Apparatus

Selectively Converting Biomass to Jet Fuel in Large‐scale Apparatus

Towards rational catalyst design: a general optimization framework

Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy

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