Open Access. Powered by Scholars. Published by Universities.®
- Keyword
-
- Density functional theory (2)
- Density functional theory calculations (2)
- Fuel cell (2)
- CM-MPB (1)
- Carbon dioxide reduction (1)
-
- Catalyst design (1)
- Co-flow and counter flow (1)
- Core-shell metal clusters (1)
- Current collection (1)
- D band center (1)
- Double-sided cathodes (1)
- Dynamic (1)
- Dynamic modeling (1)
- Electrochemical catalysis (1)
- Electron transfer (1)
- Fermi (1)
- Hydrated proton model (1)
- LASP (1)
- Machine learning (1)
- Mass transport (1)
- Minimum energy path (1)
- Modeling (1)
- Multi-physics coupled (1)
- ORR mechanism (1)
- Overpotential (1)
- Oxygen coverage (1)
- Oxygen reduction (1)
- Oxygen reduction reaction (1)
- Performance analysis (1)
- Proton exchange membrane fuel cell (1)
Articles 1 - 11 of 11
Full-Text Articles in Computational Chemistry
The Top Ten Scientific Questions In Electrochemistry, Chinese Society Of Electrochemistry
The Top Ten Scientific Questions In Electrochemistry, Chinese Society Of Electrochemistry
Journal of Electrochemistry
No abstract provided.
Recent Advances In Electrochemical Kinetics Simulations And Their Applications In Pt-Based Fuel Cells, Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu
Recent Advances In Electrochemical Kinetics Simulations And Their Applications In Pt-Based Fuel Cells, Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu
Journal of Electrochemistry
Theoretical simulations of electrocatalysis are vital for understanding the mechanism of the electrochemical process at the atomic level. It can help to reveal the in-situ structures of electrode surfaces and establish the microscopic mechanism of electrocatalysis, thereby solving the problems such as electrode oxidation and corrosion. However, there are still many problems in the theoretical electrochemical simulations, including the solvation effects, the electric double layer, and the structural transformation of electrodes. Here we review recent advances of theoretical methods in electrochemical modeling, in particular, the double reference approach, the periodic continuum solvation model based on the modified Poisson-Boltzmann …
Dft Study Of NiM@Pt1AuN-M-1 (N=19, 38, 55, 79; M = 1, 6, 13, 19) Core-Shell Orr Catalyst, Wen-Jie Li, Dong-Xu Tian, Hong Du, Xi-Qiang Yan
Dft Study Of NiM@Pt1AuN-M-1 (N=19, 38, 55, 79; M = 1, 6, 13, 19) Core-Shell Orr Catalyst, Wen-Jie Li, Dong-Xu Tian, Hong Du, Xi-Qiang Yan
Journal of Electrochemistry
The slow kinetics of oxygen reduction reaction (ORR) limits the performance of low temperature fuel cells. Thus, it needs to design effective catalysts with low cost. Core-shell clusters (CSNCs) show promising activity because of their size-dependent geometric and electronic effects. The ORR activity trend of Nim@Pt1Aun-m-1(n = 19, 38, 55, 79; m = 1, 6, 13, 19) was studied using the GGA-PBE-PAW methods. The adsorption configurations of *O, *OH and *OOH were optimized and the reaction free energies of four proton electron (H+ + e-) transfer steps were calculated. Using …
Numerical Simulations Of Current And Temperature Distribution Of Symmetrical Double-Cathode Solid Oxide Fuel Cell Stacks Based On The Theory Of Electric-Chemical-Thermal Coupling, Cheng-Rong Yu, Jian-Guo Zhu, Cong-Ying Jiang, Yu-Chen Gu, Ye-Xin Zhou, Zhuo-Bin Li, Rong-Min Wu, Zheng Zhong, Wan-Bing Guan
Numerical Simulations Of Current And Temperature Distribution Of Symmetrical Double-Cathode Solid Oxide Fuel Cell Stacks Based On The Theory Of Electric-Chemical-Thermal Coupling, Cheng-Rong Yu, Jian-Guo Zhu, Cong-Ying Jiang, Yu-Chen Gu, Ye-Xin Zhou, Zhuo-Bin Li, Rong-Min Wu, Zheng Zhong, Wan-Bing Guan
Journal of Electrochemistry
Solid oxide fuel cell (SOFC) is a high-efficient clean conversion device for future energy management. Because of the low antioxidant reduction ability and complex thermal stress, the structure of traditional asymmetrical thin anode-supported planar SOFC is easily to be broken under stack operating conditions. To overcome these defects, a new complete symmetrical SOFC based on double-sided cathodes was developed. To study the influences of gas flow direction and current collection mode on the cell performance inside stack, a numerical model was established by finite element method based on the theory of electro-thermo-chemo multiphysical coupling. By applying this model, the molar …
Simulation Analysis In Dynamic Performance Of Proton Exchange Membrane Fuel Cell Under Starting Condition, Yan Xiao, Ying-Jie Chang, Wei Zhang, Qiu-Hong Jia
Simulation Analysis In Dynamic Performance Of Proton Exchange Membrane Fuel Cell Under Starting Condition, Yan Xiao, Ying-Jie Chang, Wei Zhang, Qiu-Hong Jia
Journal of Electrochemistry
Based on the equivalent circuit model, by considering both the dynamic gas pressure model and the dynamic heat transfer model, a lumped parameter model is developed. The start process of the fuel cell is simulated by using SIMULINK software. The undershoot of the voltage is observed from the simulation results, and the response time of the voltage is basically the same as that of the fuel cell temperature, which indicates that the temperature has great influence on the dynamic performance of the fuel cell. From the perspective of the temperature, the dynamic responses of the thermodynamic potential, the activation overvoltage, …
Dynamic Simulation Of Oxygen Reduction Reaction In Pt/C Electrode For Proton Exchange Membrane Fuel Cells, Li Shang, Zhou Fen, Chen Lei, Pan Mu
Dynamic Simulation Of Oxygen Reduction Reaction In Pt/C Electrode For Proton Exchange Membrane Fuel Cells, Li Shang, Zhou Fen, Chen Lei, Pan Mu
Journal of Electrochemistry
It is an urgent need to reduce the Pt loading in electrode for practical fuel cell applications worldwide. Herein, we theoretically investigate the oxygen distribution, generated current, and minimum Pt loading of Pt/C electrode for practical applications based on kinetic model of oxygen reduction reaction. The results indicate that with increasing electrode effective thickness to 40 mm, serious concentration polarization is expected for Pt/C electrode. To generate a power density of 1.4 W•cm-2 (2.1A•cm-2 @0.67 V) for fuel cell, the cathode catalyst layer thickness in PEMFC should be as thin as 3 mm. The minimum Pt loading will …
Electrochemical Catalysis: A Dft Study, Li Li, Zi-Dong Wei
Electrochemical Catalysis: A Dft Study, Li Li, Zi-Dong Wei
Journal of Electrochemistry
In this review, we focus on achievements in electro-catalysis based on the density function theory study. The relationships among the electrode potential, electronic structure of catalysts and electro-catalytic activity are summarized in three parts: the adsorption and desorption of species, electron transfer, and stability of catalysts. The electrode potential and the electronic structure (d-band center or Fermi (HOMO) energy) of catalysts significantly influence the formation, adsorption and desorption of surface species on electrode. The electro-catalytic activity can be improved by modulating the electrode potential and electronic structure of catalysts.
Effects Of Oxygen Coverage And Hydrated Proton Model On The Dft Calculation Of Oxygen Reduction Pathways On The Pt(111) Surface, Li-Hui Ou, Sheng-Li Chen
Effects Of Oxygen Coverage And Hydrated Proton Model On The Dft Calculation Of Oxygen Reduction Pathways On The Pt(111) Surface, Li-Hui Ou, Sheng-Li Chen
Journal of Electrochemistry
DFT calculation is used to study various possible steps in the oxygen reduction reaction (ORR), including the adsorption and dissociation process of O2 and the serial protonation process of dissociated products to form H2O on the Pt(111) surface. By using slabs of different sizes, and different numbers of pre-adsorbed oxygen atoms, the coverage effects on the pathways are investigated. The calculated results using different hydrated proton models are also compared. It is shown that the initial step of the ORR is the formation of a protonated end-on chemisorbed state of OOH*, which can transform to an unprotonated …
A Dft Calculation Screening Of Pt-Based Bimetallic Catalysts For Oxygen Reduction, Li-Hui Ou, Sheng-Li Chen
A Dft Calculation Screening Of Pt-Based Bimetallic Catalysts For Oxygen Reduction, Li-Hui Ou, Sheng-Li Chen
Journal of Electrochemistry
Developing Pt-lean catalysts for oxygen reduction reaction (ORR) is the key for large-scale application of proton exchange membrane fuel cell (PEMFC). In this paper, we have proposed a multiple-descriptor strategy for screening efficient and durable ORR alloy catalysts of low Pt content. We argue that an ideal Pt-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pt and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemistry and electronic properties of various Pt-M alloys (M refers to non-precious transition metals in the …
Dft Study Of Co2 Reduction To Hydrocarbons On Cu Surfaces, Li-Hui Ou, Sheng-Li Chen
Dft Study Of Co2 Reduction To Hydrocarbons On Cu Surfaces, Li-Hui Ou, Sheng-Li Chen
Journal of Electrochemistry
CO2 reduction on Cu(111) single crystal surfaces was studied using DFT calculations on the reaction energies and the minimum energy paths. The results indicated that the possible reaction paths for CO2 reduction on Cu(111) surface are CO2(g) + H* → COOH* → (CO +OH)*, (CO + H)* → CHO*, CHO + H → CH2O* → (CH2 + O)*, CH2* + 2H* → CH4 or 2CH2* → C2H4. On Cu(111) surface, the reaction rate is controlled by steps of CH2O* → (CH2 + O)*, CO2(g) + H* → COOH → (CO +OH)* and (CO + H)* → CHO*. In addition, the …
Steady State Simulation Of Ysz Intermediate-Temperature Fuel Cell, Zi-Jing Lin, Ye Gu, Xiao-Hua Zhang
Steady State Simulation Of Ysz Intermediate-Temperature Fuel Cell, Zi-Jing Lin, Ye Gu, Xiao-Hua Zhang
Journal of Electrochemistry
With a coupled 2D electrochemical and thermal modeling software, the characteristics of the steady state operation of the intermediate-temperature fuel cell with thin yttria-stabilized zirconia(YSZ) electrolyte was analyzed. The parameters of I-V equation were obtained from fitting the experiment results and the choice of grid points was determined by balancing the accuracy requirement and computational efficiency. The temperature fields at different operation circumstances such as flow designs, material choices for interconnect, were examined. The dependences of the output power and cell efficiency on the operating voltage at different temperatures were studied. Based upon the analysis of the temperature profile, it …