Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies

2011 ◽  
Vol 13 (20) ◽  
pp. 9622 ◽  
Author(s):  
Sen Lin ◽  
Ryan S. Johnson ◽  
Gregory K. Smith ◽  
Daiqian Xie ◽  
Hua Guo
Keyword(s):  
Density Functional Theory ◽  
Steam Reforming ◽  
Density Functional ◽  
Methanol Steam Reforming ◽  
Functional Theory

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.

Initial steps in methanol steam reforming on PdZn and ZnO surfaces: Density functional theory studies

2011 ◽  
Vol 605 (7-8) ◽  
pp. 750-759 ◽  
Author(s):  
Gregory K. Smith ◽  
Sen Lin ◽  
Wenzhen Lai ◽  
Abhaya Datye ◽  
Daiqian Xie ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Steam Reforming ◽  
Density Functional ◽  
Methanol Steam Reforming ◽  
Functional Theory

Density functional theory study of acetic acid steam reforming on Ni(111)

2017 ◽  
Vol 400 ◽  
pp. 97-109 ◽  
Author(s):  
Yan-Xiong Ran ◽  
Zhen-Yi Du ◽  
Yun-Peng Guo ◽  
Jie Feng ◽  
Wen-Ying Li
Keyword(s):  
Density Functional Theory ◽  
Acetic Acid ◽  
Steam Reforming ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

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.

Surface phase structures responsible for activity and deactivation of fcc MoC (111)-Mo surface in steam reforming: A systematic kinetic and thermodynamic investigation

2021 ◽  
Author(s):  
Changqing Chu ◽  
Xue Liu ◽  
Changning Wu ◽  
Junguo Li ◽  
Ke Liu
Keyword(s):  
Density Functional Theory ◽  
Steam Reforming ◽  
Phase Structure ◽  
Density Functional ◽  
Structure Evolution ◽  
Surface Phase ◽  
Thermodynamic Investigation ◽  
Functional Theory ◽  
Phase Structures

The surface phase structure evolution on a fcc MoC (111)-Mo terminated surface under H2O/H2 rich environment typical in steam reforming (SR) reactions was systematically investigated by periodic density functional theory...

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