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Articles 31 - 48 of 48
Full-Text Articles in Computational Chemistry
Winning Works From Journal Of Electrochemistry: The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Journal Papers, Editorial Office Of J.Electrochem.
Winning Works From Journal Of Electrochemistry: The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Journal Papers, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Winning Results Of The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Papers, Editorial Office Of J.Electrochem.
Winning Results Of The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Papers, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
2024 "Electrochemical Research Paradigms" Summer School Successfully Held, Editorial Office Of J.Electrochem.
2024 "Electrochemical Research Paradigms" Summer School Successfully Held, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
2024 World Fuel Cell Conference Held In Ningbo, Zhejiang, Editorial Office Of J.Electrochem.
2024 World Fuel Cell Conference Held In Ningbo, Zhejiang, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Upcoming Meeting-The 1St Young Investigator Symposium On Electrosynthesis, Chinese Chemical Society, Chinese Society Of Electrochemistry (Cse)
Upcoming Meeting-The 1St Young Investigator Symposium On Electrosynthesis, Chinese Chemical Society, Chinese Society Of Electrochemistry (Cse)
Journal of Electrochemistry
No abstract provided.
Data-Driven Viewpoint For Developing Next-Generation Mg-Ion Solid-State Electrolytes, Fang-Ling Yang, Ryuhei Sato, Eric Jian-Feng Cheng, Kazuaki Kisu, Qian Wang, Xue Jia, Shin-Ichi Orimo, Hao Li
Data-Driven Viewpoint For Developing Next-Generation Mg-Ion Solid-State Electrolytes, Fang-Ling Yang, Ryuhei Sato, Eric Jian-Feng Cheng, Kazuaki Kisu, Qian Wang, Xue Jia, Shin-Ichi Orimo, Hao Li
Journal of Electrochemistry
Magnesium (Mg) is a promising alternative to lithium (Li) in solid-state batteries due to its abundance and high theoretical volumetric capacity. However, the sluggish Mg-ion conduction in the lattice of solid-state electrolytes (SSEs) is one of the key challenges that hamper the development of Mg-ion solid-state batteries. Though various Mg-ion SSEs have been reported in recent years, key insights are hard to be derived from a single literature report. Besides, the structure-performance relationships of Mg-ion SSEs need to be further unraveled to provide a more precise design guideline for SSEs. In this Viewpoints article, we analyze the structural characteristics of …
First Announcement Of 76th Annual Meeting Of The International Society Of Electrochemistry, International Society Of Electrochemistry (Ise)
First Announcement Of 76th Annual Meeting Of The International Society Of Electrochemistry, International Society Of Electrochemistry (Ise)
Journal of Electrochemistry
No abstract provided.
Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing, Cameron D. Lutz
Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing, Cameron D. Lutz
Master's Theses
Inkjet additive manufacturing is the next step toward ubiquitous manufacturing by enabling multi-material printing that can exhibit various mechanical, electronic, and thermal properties. These characteristics are realized in the careful formulation of the inks and their functional materials, but there are many constraints that need to be satisfied to allow optimal jetting performance and build quality when used in an inkjet 3-D printer. Previous research has addressed the desirable rheology characteristics to enable stable drop formation and how the metallic nanoparticles affect the viscosity of inks. The contending goals of increasing nanoparticle-loading to improve material deposition rates while trying to …
Automated Workflow For Redox Potentials And Acidity Constants Calculations From Machine Learning Molecular Dynamics, Feng Wang, Jun Cheng
Automated Workflow For Redox Potentials And Acidity Constants Calculations From Machine Learning Molecular Dynamics, Feng Wang, Jun Cheng
Journal of Electrochemistry
Redox potentials and acidity constants are key properties for evaluating the performance of energy materials. To achieve computational design of new generation of energy materials with higher performances, computing redox potentials and acidity constants with computational chemistry have attracted lots of attention. However, many works are done by using implicit solvation models, which is difficult to be applied to complex solvation environments due to hard parameterization. Recently, ab initio molecular dynamics (AIMD) has been applied to investigate real electrolytes with complex solvation. Furthermore, AIMD based free energy calculation methods have been established to calculate these physical chemical properties accurately. However, …
Joint Time-Frequency Analysis: Taking Charge Penetration Depth And Current Spatial Distribution In The Single Pore As An Example, Nan Wang, Qiu-An Huang, Wei-Heng Li, Yu-Xuan Bai, Jiu-Jun Zhang
Joint Time-Frequency Analysis: Taking Charge Penetration Depth And Current Spatial Distribution In The Single Pore As An Example, Nan Wang, Qiu-An Huang, Wei-Heng Li, Yu-Xuan Bai, Jiu-Jun Zhang
Journal of Electrochemistry
In recent years, joint time-frequency analysis has once again become a research hotspot. Supercapacitors have high power density and long service life, however, in order to balance between power density and energy density, two key factors need to be considered: (i) the specific surface area of the porous matrix; (ii) the electrolyte accessibility to the intra-pore space of porous carbon matrix. Electrochemical impedance spectra are extensively used to investigate charge penetration ratio and charge storage mechanism in the porous electrode for capacitance energy storage. Furthermore, similar results could be obtained by different methods such as stable-state analysis in the frequency …
Charge-Dependence Of Dissolution/Deposition Energy Barrier On Cu(111) Electrode Surface By Multiscale Simulations, Hang Qiao, Yong Zhu, Sheng Sun, Tong-Yi Zhang
Charge-Dependence Of Dissolution/Deposition Energy Barrier On Cu(111) Electrode Surface By Multiscale Simulations, Hang Qiao, Yong Zhu, Sheng Sun, Tong-Yi Zhang
Journal of Electrochemistry
Behaviors of electrified interface under different applied potentials/charges play the central role in electroplating process and electrochemical corrosion. The mechanism, however, is unclear yet for a surface atom dissolving/depositing from/on an electrode surface under an applied potential. The energy barrier along the reaction path is the key variable. The present work conductes hybrid first-principle/hybrid calculations to study the direct and indirect dissolution/deposition of a Cu atom on perfect/stepped Cu(111) planar electrodes in an electrolyte under different excess charges. Energy profiles present a linear relationship between the energies of the initial/final state and the activation state of different reaction paths under …
Quantifying Temperature-, Pressure-, And Nuclear Quantum Effects On Hydrophobic And Hydrophilic Water-Mediated Interactions, Justin T. Engstler
Quantifying Temperature-, Pressure-, And Nuclear Quantum Effects On Hydrophobic And Hydrophilic Water-Mediated Interactions, Justin T. Engstler
Dissertations, Theses, and Capstone Projects
Water-mediated interactions (WMIs) are responsible for diverse processes in aqueous solutions, including protein folding and nanoparticle aggregation. WMI may be affected by changes in temperature and pressure, and hence, they can alter chemical/physical processes that occur in aqueous environments. Traditionally, attention has been focused on hydrophobic interactions while, in comparison, the role of hydrophilic and hybrid (hydrophobic–hydrophilic) interactions have been mostly overlooked. Here, we study the role of T and P on the WMI between nanoscale (i) hydrophobic–hydrophobic, (ii) hydrophilic–hydrophilic, and (iii) hydrophilic–hydrophobic pairs of (hydroxylated/non-hydroxylated) graphene-based surfaces. We find that hydrophobic, hydrophilic, and hybrid interactions are all sensitive to …
Theoretical Study On Electrical Properties Of Molecular Junctions Of Viologen Derivatives, Zhuan-Yun Cai, Jia Liu, Si-Yuan Guan, De-Yin Wu, Zhong-Qun Tian
Theoretical Study On Electrical Properties Of Molecular Junctions Of Viologen Derivatives, Zhuan-Yun Cai, Jia Liu, Si-Yuan Guan, De-Yin Wu, Zhong-Qun Tian
Journal of Electrochemistry
In this paper, the electrical properties of molecular junctions formed N,N′-bis(4-thioalkyl)-4,4′-bipyridinium (viologen) moiety between two gold (Au) electrodes have been investigated by combining density functional theory and non-equilibrium Green’s functional approach. To modulate the viologen molecule to be a cation with one and two positive charges (V+ and V2+), we introduce one and two trifluoroacetic acid ions (TFA-) around the molecule, respectively. The valence states of V+ and V2+ are confirmed by checking Mulliken and NBO charges. Then the relationship between molecular conductance and electronic structures of the neutral state …
Dft Study Of Water Assisted Hydrogen Dissociation On Gold Nanoparticles, Jia-Li Chen, Xia-Guang Zhang, De-Yin Wu, Zhong-Qun Tian
Dft Study Of Water Assisted Hydrogen Dissociation On Gold Nanoparticles, Jia-Li Chen, Xia-Guang Zhang, De-Yin Wu, Zhong-Qun Tian
Journal of Electrochemistry
The gold nanoparticles (GNPs) show special activity toward hydrogen (H2) dissociation, comparing with bulk gold. Such activity is significantly affected by the existence of water. To inspect the influence of water on GNPs catalyzed H2 dissociation, we carried out density functional theory (DFT) calculations along the reaction paths for water clusters (H2O)m (m = 1, 2, 3, 7) assisted H2 dissociation on gold clusters (Aunδ, n = 3 ~ 5; δ = 0, 1). Our calculated results show that water benefits to the H2 dissociation. The dissociation mechanism varies …
Surface Chemical Properties Of Mo2C, W2C, Mo2N And W2N Probed With Co, Co2 And O2 Adsorption: A Dft Analysis, Jingyun Ye, Tianyu Zhang, Lingyun Xu, Shuxia Yin, Krishanthi Weerasinghe, Pamela Ubaldo, Ping He, Qingfeng Ge
Surface Chemical Properties Of Mo2C, W2C, Mo2N And W2N Probed With Co, Co2 And O2 Adsorption: A Dft Analysis, Jingyun Ye, Tianyu Zhang, Lingyun Xu, Shuxia Yin, Krishanthi Weerasinghe, Pamela Ubaldo, Ping He, Qingfeng Ge
Journal of Electrochemistry
Transition metal carbides and nitrides are attractive materials for electrodes in many electrochemical energy storage and conversion applications. In the present study, we use density functional theory slab calculations to characterize the surface chemical properties of molybdenum (Mo) and tungsten (W) carbides and nitrides, namely, Mo2C, W2C, Mo2N and W2N with the adsorption of CO, CO2 and O2. These probing molecules provide measures of in both acidity/basicity and redox property of for the surfaces of these carbides and nitrides. Our results show that Lewis basic sites were responsible for CO2 …
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 …
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 …
Study On The Electrochemical Impedance Spectroscopy (Eis) Of Al-Bronze At Different Anodic Potentials, Hui Yu, Sa-Ying Dong, Hai-Bo Xu, Ming-Xian Sun
Study On The Electrochemical Impedance Spectroscopy (Eis) Of Al-Bronze At Different Anodic Potentials, Hui Yu, Sa-Ying Dong, Hai-Bo Xu, Ming-Xian Sun
Journal of Electrochemistry
The corrosion dissolution mechanism of Al-bronze has been investigated by Electrochemical Impedance Spectroscopy (EIS) at different anodic potentials. In the active region, the corrosion products are complex compounds of cupreous chloride and the diffusion of CuCl2- is the control process of electrochemical reaction. In the transition region, there exhibits two capacitance loops on EIS because CuCl and cupreous oxides films deposit on the electrode surface. In the limiting current region, an inductance loop appears on the EIS because the breakdown of the oxides film leads to serious pit corrosion.