Interaction mechanism among CO, H2S and CuO oxygen carrier in chemical looping combustion: A density functional theory calculation study

2020 ◽  
Author(s):  
Chaohe Zheng ◽  
Haibo Zhao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Density Functional Theory Calculation ◽  
Interaction Mechanism ◽  
Chemical Looping Combustion ◽  
Chemical Looping ◽  
Functional Theory ◽  
Theory Calculation

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.

Density Functional Theory Study of Oxygen Carrier Mn3O4(001) Surface Reaction with CO

2012 ◽  
Vol 479-481 ◽  
pp. 81-87 ◽  
Author(s):  
Wen Yan Li ◽  
Qiu Luan Chen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Density Functional Theory Calculation ◽  
Functional Theory ◽  
Fuel Gas ◽  
Adsorption Sites ◽  
Fundamental Understanding ◽  
Carbonate Species ◽  
Theory Calculation

In this paper, density functional theory calculation combined with period slab models were used to investigate the interaction between fuel gas CO and different active site in Mn3O4(001) surface, the formation of bidentate carbonate species, the breakage of old bond along with generation of new bond in CO oxidation process. Different adsorption sites in both Mn terminal and Mn-O terminal was discussed. Results showed that the tetrahedral Mn top site was the favorite adsorption site on the Mn terminal surface with the bonding energy of 1.011eV, while CO bond to the O atom of Mn-O-terminal surface to form a new C-O bond leading to the generation of the bidentate carbonate species. Further, Complete LST/QST method was used to detect the path of generation reaction of CO2 molecular, which predicted activation energy of 0.96eV. The results will promote the fundamental understanding and applications of Mn-based oxygen carrier.

Ordered boron phosphorus codoped graphene realizing widely tunable quasi Dirac-cone gap

2021 ◽  
Vol 9 (12) ◽  
pp. 4316-4321
Author(s):  
L.-B. Meng ◽  
S. Ni ◽  
Z. M. Zhang ◽  
S. K. He ◽  
W. M. Zhou
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Dirac Cone ◽  
Functional Theory ◽  
Theory Calculation

Density functional theory calculation predicts a novel ordered boron phosphorus codoped graphene realizing a widely tunable Dirac-cone gap.

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.

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