Structure, Electrode Voltage and Activation Energy of LiMnxCoyNi1-x-yO2Solid Solutions as Cathode Materials for Li Batteries from First-Principles

2012 ◽  
Vol 159 (8) ◽  
pp. A1203-A1208 ◽  
Author(s):  
Gaixia Luo ◽  
Jijun Zhao ◽  
Xuezhi Ke ◽  
Pengbo Zhang ◽  
Houqian Sun ◽  
...  
Keyword(s):  
Activation Energy ◽  
Cathode Materials ◽  
First Principles ◽  
Electrode Voltage ◽  
Li Batteries

First-principles prediction of layered MoO2 and MoOSe as promising cathode materials for magnesium ion batteries

2021 ◽  
Vol 32 (49) ◽  
pp. 495405
Author(s):  
Jingdong Yang ◽  
Jinxing Wang ◽  
Xiao Wang ◽  
Xiaoyang Dong ◽  
Ling Zhu ◽  
...  
Keyword(s):  
Cathode Materials ◽  
First Principles ◽  
Magnesium Ion ◽  
Magnesium Ion Batteries

Review and Analysis of Bluff Body Flame Stabilization Data

2008 ◽  
Author(s):  
Sajjad A. Husain ◽  
Ganesh Nair ◽  
Santosh Shanbhogue ◽  
Tim C. Lieuwen
Keyword(s):  
Activation Energy ◽  
Kinetic Modeling ◽  
First Principles ◽  
Bluff Body ◽  
Large Range ◽  
Flame Stabilization ◽  
Local Extinction ◽  
Data Set ◽  
Flame Sheet ◽  
Semi Empirical

This paper compiles and analyzes bluff body stabilized flame blowoff data from the literature. Many of these studies contain semi-empirical blowoff correlations that are, in essence, Damko¨hler number correlations of their data. This paper re-analyzes these data, utilizing various Damko¨hler number correlations based upon detailed kinetic modeling for determining chemical time scales. While the results from this compilation are similar to that deduced from many earlier studies, it demonstrates that a rather comprehensive data set taken over a large range of conditions can be correlated from “first-principles” based calculations that do not rely on empirical fits or adjustable constants (e.g., global activation energy or pressure exponents). The paper then discusses the implications of these results on understanding of blowoff. Near blowoff flames experience local extinction of the flame sheet, manifested as “holes” that form and convect downstream. However, local extinction is distinct from blowoff — in fact, under certain conditions the flame can apparently persist indefinitely with certain levels of local extinction. We hypothesize that simple Damko¨hler number correlations contain the essential physics describing this first stage of blowoff; i.e., they are correlations for the conditions where local extinction on the flame begins, but do not fundamentally describe the ultimate blowoff condition itself. However, such correlations are reasonably successful in correlating blowoff limits because the ultimate blowoff event appears to be correlated to some extent to the onset of this first stage.

Investigation of hydrogen diffusion behavior in 12Cr2Mo1R(H) steel by electrochemical tests and first-principles calculation

2021 ◽  
Vol ahead-of-print (ahead-of-print) ◽  
Author(s):  
Xiang Qiu ◽  
Kun Zhang ◽  
Qin Kang ◽  
Yicheng Fan ◽  
Hongyu San ◽  
...  
Keyword(s):  
Activation Energy ◽  
Diffusion Coefficient ◽  
Hydrogen Atom ◽  
Hydrogen Embrittlement ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Content Type ◽  
Diffusion Behavior ◽  
Hydrogen Diffusion Coefficient

Purpose This paper aims to study the mechanism of hydrogen embrittlement in 12Cr2Mo1R(H) steel, which will help to provide valuable information for the subsequent hydrogen embrittlement research of this kind of steel, so as to optimize the processing technology and take more appropriate measures to prevent hydrogen damage. Design/methodology/approach The hydrogen diffusion coefficient of 12Cr2Mo1R(H) steel was measured by the hydrogen permeation technique of double electrolytic cells. Moreover, the influence of hydrogen traps in the material and experimental temperature on hydrogen diffusion behavior was discussed. The first-principles calculations based on density functional theory were used to study the occupancy of H atoms in the bcc-Fe cell, the diffusion path and the interaction with vacancy defects. Findings The results revealed that the logarithm of the hydrogen diffusion coefficient of the material has a linear relationship with the reciprocal of temperature and the activation energy of hydrogen atom diffusion in 12Cr2Mo1R(H) steel is 23.47 kJ/mol. H atoms stably exist in the nearly octahedral interstices in the crystal cell with vacancies. In addition, the solution of Cr/Mo alloy atom does not change the lowest energy path of H atom, but increases the diffusion activation energy of hydrogen atom, thus hindering the diffusion of hydrogen atom. Cr/Mo and vacancy have a synergistic effect on inhibiting the diffusion of H atoms in α-Fe. Originality/value This article combines experiments with first-principles calculations to explore the diffusion behavior of hydrogen in 12Cr2Mo1R(H) steel from the macroscopic and microscopic perspectives, which will help to establish a calculation model with complex defects in the future.

The potential application of black and blue phosphorene as cathode materials in rechargeable aluminum batteries: a first-principles study

2019 ◽  
Vol 21 (13) ◽  
pp. 7021-7028 ◽  
Author(s):  
Xiang Xiao ◽  
Mingyong Wang ◽  
Jiguo Tu ◽  
Shuqiang Jiao
Keyword(s):  
Cathode Material ◽  
Cathode Materials ◽  
First Principles ◽  
Industrial Application ◽  
Potential Application ◽  
Aluminum Ion ◽  
First Principles Study ◽  
Blue Phosphorene

Developing a suitable cathode material for rechargeable aluminum-ion batteries (AIBs) is currently recognized as a key challenge in pushing AIBs from lab-level to industrial application.

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