Mechanistic study of ethanol steam reforming on TM–Mo6S8 clusters: a DFT study

2019 ◽  
Vol 9 (7) ◽  
pp. 1631-1643 ◽  
Author(s):  
Zijun Hao ◽  
Ling Guo ◽  
Minmin Xing ◽  
Qian Zhang
Keyword(s):  
Density Functional Theory ◽  
Kinetic Model ◽  
Steam Reforming ◽  
Density Functional ◽  
Mechanistic Study ◽  
Ethanol Steam Reforming ◽  
Band Model ◽  
Functional Theory ◽  
Pd Clusters ◽  
Ethanol Steam

The mechanism of ethanol steam reforming (ESR) on TM–Mo6S8 (TM = Pt, Pd) clusters is systematically investigated using a combination of the microscopic kinetic model, energetic span model (ESM) and d-band model under density functional theory (DFT) calculations.

Theoretical elucidation of the energy conversion rate in organic photovoltaic cells of the fullerene nanostructure derivatives. A density functional theory study

2020 ◽  
Vol 19 (07) ◽  
pp. 2050025
Author(s):  
Nadjet Deddouche ◽  
Hafida Chemouri
Keyword(s):  
Density Functional Theory ◽  
Conversion Rate ◽  
Density Functional ◽  
Lithium Ion ◽  
Photovoltaic Cell ◽  
Energy Difference ◽  
Organic Photovoltaic ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Kinetics Of

A comparative theoretical study of the kinetics of the Diels–Alder (DA) reaction between empty fullerene (C[Formula: see text]) and lithium ion encapsulated fullerene ([Formula: see text]) with 1,3 cyclohexadiene (C[Formula: see text]H[Formula: see text]) was carried out. This reaction takes place in a photovoltaic cell. The effect of the encapsulated [Formula: see text] ion on the conversion rate of solar energy into electricity has been highlighted through calculations based on the density functional theory (DFT). In addition, a static study using the global conceptual DFT indices, as part of the demonstration of the significant electrophilic power of the fullerene nanostructure, was carried out to show the effect of encapsulating the [Formula: see text] ion in this nanoparticle on the electrophilic power of Li[Formula: see text]@C[Formula: see text] and therefore on the acceleration of the reaction. The relationship between the HOMOdonor–LUMOacceptor energy difference and the DA reaction acceleration, and therefore the acceleration of light conversion (a rapid conversion implies a small gap), has been thoroughly examined. Moreover, a mechanistic study of the kinetics of the DA reaction of the fullerene involved in an organic photovoltaic cell has been carried out. In this section, a concerted synchronous mechanism with no effect of [Formula: see text] encapsulation on the synchronicity of the reaction was observed. Finally, it was revealed that Li[Formula: see text]@C[Formula: see text] reacted approximately 2466 times faster than C[Formula: see text]. Moreover, the experimental results were found in good agreement with the computer calculations.

Size-Dependent Adsorption of Styrene on Pd Clusters: A Density Functional Theory Study

2019 ◽  
Vol 123 (4) ◽  
pp. 2182-2188 ◽  
Author(s):  
Zhaoming Xia ◽  
Sai Zhang ◽  
Fuzhu Liu ◽  
Yuanyuan Ma ◽  
Yongquan Qu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Size Dependent ◽  
Pd Clusters

scholarly journals Density Functional Theory Based Micro- and Macro-Kinetic Studies of Ni-Catalyzed Methanol Steam Reforming

Catalysts ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 349 ◽  
Author(s):  
Changming Ke ◽  
Zijing Lin
Keyword(s):  
Density Functional Theory ◽  
Steam Reforming ◽  
Density Functional ◽  
Reaction Pathway ◽  
Elementary Reaction ◽  
Main Reaction ◽  
Methanol Steam Reforming ◽  
Surface Species ◽  
Functional Theory ◽  
Microkinetic Model

The intrinsic mechanism of Ni-catalyzed methanol steam reforming (MSR) is examined by considering 54 elementary reaction steps involved in MSR over Ni(111). Density functional theory computations and transition state theory analyses are performed on the elementary reaction network. A microkinetic model is constructed by combining the quantum chemical results with a continuous stirring tank reactor model. MSR rates deduced from the microkinetic model agree with the available experimental data. The microkinetic model is used to identify the main reaction pathway, the rate determining step, and the coverages of surface species. An analytical expression of MSR rate is derived based on the dominant reaction pathway and the coverages of surface species. The analytical rate equation is easy to use and should be very helpful for the design and optimization of the operating conditions of MSR.

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