Enhanced Catalytic Activity toward O2 Reduction on Pt-Modified La1–xSrxCo1–yFeyO3−δ Cathode: A Combination Study of First-Principles Calculation and Experiment

2014 ◽  
Vol 6 (23) ◽  
pp. 21051-21059 ◽  
Author(s):  
Wenqiang Yang ◽  
Zhenbin Wang ◽  
Zhiquan Wang ◽  
Zhenghui Yang ◽  
Changrong Xia ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
First Principles ◽  
First Principles Calculation ◽  
O2 Reduction ◽  
Combination Study

Iron incorporation affecting the structure and boosting catalytic activity of β-Co(OH)2: exploring the reaction mechanism of ultrathin two-dimensional carbon-free Fe3O4-decorated β-Co(OH)2nanosheets as efficient oxygen evolution electrocatalysts

2017 ◽  
Vol 5 (15) ◽  
pp. 6849-6859 ◽  
Author(s):  
Fengzhan Sun ◽  
Linbo Li ◽  
Guo Wang ◽  
Yuqing Lin
Keyword(s):  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Oxygen Evolution ◽  
First Principles ◽  
Oxygen Evolution Reaction ◽  
First Principles Calculation ◽  
Two Dimensional ◽  
Iron Incorporation

Ultrathin two-dimensional Fe3O4-decorated β-Co(OH)2nanosheets are synthesized for oxygen evolution reaction and reaction mechanism is explored by first principles calculation.

First-principles study of O2 reduction on BaZr1−xCoxO3 cathodes in protonic-solid oxide fuel cells

2014 ◽  
Vol 2 (39) ◽  
pp. 16707-16714 ◽  
Author(s):  
Zhenbin Wang ◽  
Wenqiang Yang ◽  
Zhuoying Zhu ◽  
Ranran Peng ◽  
Xiaojun Wu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Fuel Cells ◽  
Solid Oxide Fuel Cells ◽  
First Principles ◽  
Solid Oxide ◽  
Oxide Fuel ◽  
Surface Oxygen ◽  
Proton Mobility ◽  
O2 Reduction ◽  
Two Factors

Bulk proton mobility and catalytic activity to surface oxygen reduction are the two factors for determining the effectiveness of cathode materials for protonic-solid oxide fuel cells (p-SOFCs).

Mechanism of H adatoms improving the O2 reduction reaction on the Zn-modified anatase TiO2 (101) surface studied by first principles calculation

2018 ◽  
Vol 47 (22) ◽  
pp. 7541-7550
Author(s):  
Liangliang Liu ◽  
Chongyang Li ◽  
Man Jiang ◽  
Xiaodong Li ◽  
Xiaowei Huang ◽  
...  
Keyword(s):  
First Principles ◽  
Reduction Reaction ◽  
Anatase Tio2 ◽  
First Principles Calculation ◽  
O2 Reduction ◽  
Adsorption And Dissociation

Surface H and subsurface Zn interstitials could facilitate O2 adsorption and dissociation on the TiO2 surface.

Transition metal doping activated basal-plane catalytic activity of two-dimensional 1T’-ReS2 for hydrogen evolution reaction: a first-principles calculation study

Nanoscale ◽  
2019 ◽  
Vol 11 (21) ◽  
pp. 10402-10409 ◽  
Author(s):  
Jing Pan ◽  
Rui Wang ◽  
Xiaoyong Xu ◽  
Jingguo Hu ◽  
Liang Ma
Keyword(s):  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
First Principles ◽  
Basal Plane ◽  
First Principles Calculation ◽  
Transition Metal Doping ◽  
Two Dimensional ◽  
Cr Doping

Non-noble transition metals Mo and Cr doping greatly enhances the basal-plane catalytic activity of two-dimensional 1T′-ReS2 for hydrogen evolution reaction as comparable with those of Pt-doping.

FIRST PRINCIPLES CALCULATION OF THE PHONON SPECTRA OF SOLIDS

1981 ◽  
Vol 42 (C6) ◽  
pp. C6-625-C6-627 ◽  
Author(s):  
P. E. Van Camp ◽  
V. E. Van Doren ◽  
J. T. Devreese
Keyword(s):  
First Principles ◽  
First Principles Calculation ◽  
Phonon Spectra

scholarly journals First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate

2021 ◽  
Vol 27 (6) ◽  
Author(s):  
Wen-Guang Li ◽  
Yun-Dan Gan ◽  
Zhi-Xin Bai ◽  
Ming-Jian Zhang ◽  
Fu-Sheng Liu ◽  
...  
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
First Principles Calculation
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