Density Functional Theory Study on the Reaction Mechanism of Spinel CoFe2O4 with CO during Chemical-Looping Combustion

2019 ◽  
Vol 123 (28) ◽  
pp. 17335-17342 ◽  
Author(s):  
Feng Liu ◽  
Jinxin Dai ◽  
Jing Liu ◽  
Yingju Yang ◽  
Ruixue Fang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Chemical Looping Combustion ◽  
Chemical Looping ◽  
Density Functional Theory Study ◽  
Functional Theory

Activity of Fe2O3 and its Effect on Co Oxidation in the Chemical Looping Combustion: An Theoretical Account

2013 ◽  
Vol 726-731 ◽  
pp. 2040-2044 ◽  
Author(s):  
Lei Wang ◽  
Qu Li ◽  
Wu Qin ◽  
Zong Ming Zheng ◽  
Xian Bin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Co Oxidation ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Chemical Looping Combustion ◽  
Chemical Looping ◽  
Functional Theory ◽  
Theoretical Account

The study focuses on Fe2O3 oxygen carrier for CO oxidation in chemical-looping combustion (CLC) system. Density functional theory (DFT) calculations were performed to detect the performance of Fe2O3 during CLC of CO. Reaction mechanism between CO and Fe2O3 was explored in details, which demonstrates that Fe2O3 with more low-fold O atoms on the surface could promote the activity of the Fe-based oxygen carrier in CLC system.

scholarly journals Catalyzed Ethanol Chemical Looping Gasification Mechanism on the Perfect and Reduced Fe2O3 Surfaces

Energies ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1663
Author(s):  
Laixing Luo ◽  
Xing Zheng ◽  
Jianye Wang ◽  
Wu Qin ◽  
Xianbin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Catalytic Decomposition ◽  
Density Functional Theory Calculations ◽  
Chemical Looping ◽  
Functional Theory ◽  
Barrier Energy ◽  
Gasification Technology

Biomass chemical looping gasification (CLG) is a novel gasification technology for hydrogen production, where the oxygen carrier (OC) transfers lattice oxygen to catalytically oxidize fuel into syngas. However, the OC is gradually reduced, showing different reaction activities in the CLG process. Fully understanding the CLG reaction mechanism of fuel molecules on perfect and reduced OC surfaces is necessary, for which the CLG of ethanol using Fe2O3 as the OC was introduced as the probe reaction to perform density functional theory calculations to reveal the decomposition mechanism of ethanol into the synthesis gas (including H2, CH4, ethylene, formaldehyde, acetaldehyde, and CO) on perfect and reduced Fe2O3(001) surfaces. When Fe2O3(001) is reduced to FeO0.375(001), the calculated barrier energy decreases and then increases again, suggesting that the reduction state around FeO(001) favors the catalytic decomposition of ethanol to produce hydrogen, which proves that the degree of reduction has an important effect on the CLG reaction.

Density Functional Theory Study of Thiophene Desulfurization and Conversion of Desulfurization Product on Ni(111) Surface and Ni55 Cluster: Implication for the Mechanism of Reactive Adsorption Desulfurization over Ni/ZnO Catalysts

2021 ◽  
Author(s):  
Houyu Zhu ◽  
Xin Li ◽  
Naiyou Shi ◽  
Xuefei Ding ◽  
Zehua Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Center ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reactive Adsorption ◽  
Adsorption Desulfurization

Ni/ZnO catalysts have been well recognized by industry and academia for exhibiting excellent desulfurization activities. However, intrinsic reaction mechanism on Ni active center is still obscure. Herein, we performed periodic...

Insights into the hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111): a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34319-34326 ◽  
Author(s):  
Lianyang Zhang ◽  
Junhui Jiang ◽  
Wei Shi ◽  
Shengjie Xia ◽  
Zheming Ni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Direct Route

The hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111) surface preferentially follows the direct route and fits best the Jackson reaction mechanism (mechanism B).

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

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