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...

Surface phase structure evolution of the fcc MoC (001) surface in steam reforming atmosphere: systematic kinetic and thermodynamic investigations

2022 ◽  
Author(s):  
Changqing Chu ◽  
Chao Li ◽  
Xue Liu ◽  
Hang Zhao ◽  
Changning Wu ◽  
...  
Keyword(s):  
Steam Reforming ◽  
Phase Structure ◽  
Structure Evolution ◽  
Surface Phase

The kinetic and thermodynamic aspects of the surface phase structure evolution on a fcc MoC (001) surface under H2O/H2-rich atmosphere typical in steam reforming processes were systematically studied by periodic...

Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

2016 ◽  
Vol 18 (14) ◽  
pp. 9658-9665 ◽  
Author(s):  
Rafael B. Araujo ◽  
Sudip Chakraborty ◽  
Prabeer Barpanda ◽  
Rajeev Ahuja
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Redox Potential ◽  
Density Of States ◽  
High Voltage ◽  
Density Functional ◽  
Structure Evolution ◽  
Sodium Ions ◽  
Functional Theory

We have employed density functional theory to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)3 (M = Fe, Mn, Co and Ni).

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.

scholarly journals Thermodynamic and kinetic roles of H2 in structure evolution of urchin-like Co: A density functional theory study

Particuology ◽  
2020 ◽  
Vol 48 ◽  
pp. 2-12 ◽  
Author(s):  
Xiaolei Wang ◽  
Ning Liu ◽  
Qinwei Zhang ◽  
Xin Liang ◽  
Biaohua Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Structure Evolution ◽  
Density Functional Theory Study ◽  
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

Density functional theory analysis of the Ni(110)c(2×2)-CN surface phase

2005 ◽  
Vol 580 (1-3) ◽  
pp. 145-152 ◽  
Author(s):  
M.J. Knight ◽  
J. Robinson ◽  
D.P. Woodruff
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Surface Phase ◽  
Theory Analysis ◽  
Functional Theory
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