First-principles calculations of hydrogen diffusion on rutile TiO2(110) surfaces

2007 ◽  
Vol 127 (10) ◽  
pp. 104709 ◽  
Author(s):  
Seiji Kajita ◽  
Taketoshi Minato ◽  
Hiroyuki S. Kato ◽  
Maki Kawai ◽  
Takashi Nakayama
Keyword(s):  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Calculations ◽  
Rutile Tio2

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Co-doped rutile TiO2-δthin films studied by XANES and first principles calculations

2009 ◽  
Vol 190 ◽  
pp. 012107 ◽  
Author(s):  
Qinghua Liu ◽  
Yong Jiang ◽  
Wensheng Yan ◽  
Zhihu Sun ◽  
Zhiyun Pan ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Co Doped

Magnetic properties of rutile TiO2-1/6 from first-principles calculations

2010 ◽  
Vol 4 (8-9) ◽  
pp. 236-238 ◽  
Author(s):  
Guang-bing Han ◽  
Shu-jun Hu ◽  
Shi-shen Yan ◽  
Shi-shou Kang ◽  
Liang-mo Mei
Keyword(s):  
Magnetic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2

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 rutile TiO2 (110) surface: Obtaining converged structural properties from first-principles calculations

2006 ◽  
Vol 124 (2) ◽  
pp. 024708 ◽  
Author(s):  
K. J. Hameeuw ◽  
G. Cantele ◽  
D. Ninno ◽  
F. Trani ◽  
G. Iadonisi
Keyword(s):  
Structural Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2

First principles calculations of electronic and optical properties of Mo-doped rutile TiO2

2010 ◽  
Vol 507 (1) ◽  
pp. 33-37 ◽  
Author(s):  
Xiaohui Yu ◽  
Changsheng Li ◽  
Yun Ling ◽  
Ting-Ao Tang ◽  
Qiong Wu ◽  
...  
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
Electronic And Optical Properties
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