DFT insight into the effect of potassium on the adsorption, activation and dissociation of CO2 over Fe-based catalysts

2018 ◽  
Vol 20 (21) ◽  
pp. 14694-14707 ◽  
Author(s):  
Xiaowa Nie ◽  
Linlin Meng ◽  
Haozhi Wang ◽  
Yonggang Chen ◽  
Xinwen Guo ◽  
...  
Keyword(s):  
Dft Study ◽  
Promoting Effect ◽  
Adsorption And Dissociation ◽  
Insight Into

DFT study uncovers the promoting effect of potassium on the adsorption and dissociation of CO2 over Fe-based catalysts.

Theoretical insight into adsorption and dissociation of water on NiCr binary alloy surfaces: Early-stage oxidation mechanism

2021 ◽  
Vol 130 (11) ◽  
pp. 115303
Author(s):  
Ya-Ru Yin ◽  
Cui-Lan Ren ◽  
Zhao-Feng Liang ◽  
Jian-Xing Dai ◽  
He-Fei Huang ◽  
...  
Keyword(s):  
Binary Alloy ◽  
Early Stage ◽  
Oxidation Mechanism ◽  
Adsorption And Dissociation ◽  
Theoretical Insight ◽  
Insight Into

DFT study of methanol adsorption and dissociation on β-Mo2C(001)

2008 ◽  
Vol 602 (13) ◽  
pp. 2206-2211 ◽  
Author(s):  
C. Pistonesi ◽  
A. Juan ◽  
A.P. Farkas ◽  
F. Solymosi
Keyword(s):  
Dft Study ◽  
Methanol Adsorption ◽  
Adsorption And Dissociation

FeOx/FeP hybrid nanorods neutral hydrogen evolution electrocatalysis: insight into interface

2018 ◽  
Vol 6 (20) ◽  
pp. 9467-9472 ◽  
Author(s):  
Jianwen Huang ◽  
Ying Su ◽  
Yadong Zhang ◽  
Wenqi Wu ◽  
Chunyang Wu ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Hydrogen Evolution ◽  
Water Adsorption ◽  
Neutral Hydrogen ◽  
Interface Effect ◽  
Tafel Slope ◽  
Adsorption And Dissociation ◽  
Insight Into

The introduction of the FeOx/FeP interface effect not only facilitates the water adsorption and dissociation in neutral HER, but also modifies the ΔG(H*) of FeP, exhibiting remarkable catalytic activity with a Tafel slope as low as 47 mV dec−1.

Mechanistic Insight into the C2 Hydrocarbons Formation from Syngas on fcc-Co(111) Surface: A DFT Study

2016 ◽  
Vol 120 (17) ◽  
pp. 9132-9147 ◽  
Author(s):  
Congbiao Chen ◽  
Qiang Wang ◽  
Guiru Wang ◽  
Bo Hou ◽  
Litao Jia ◽  
...  
Keyword(s):  
Dft Study ◽  
Mechanistic Insight ◽  
C2 Hydrocarbons ◽  
Insight Into

Insight into the SO2 resistance mechanism on γ-Fe2O3 catalyst in NH3-SCR reaction: A collaborated experimental and DFT study

2021 ◽  
Vol 281 ◽  
pp. 119544 ◽  
Author(s):  
Yaxin Yu ◽  
Wei Tan ◽  
Dongqi An ◽  
Xiuwen Wang ◽  
Annai Liu ◽  
...  
Keyword(s):  
Resistance Mechanism ◽  
Dft Study ◽  
Nh3 Scr ◽  
So2 Resistance ◽  
Insight Into

scholarly journals Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study (Eur. J. Inorg. Chem. 31/2012)

2012 ◽  
Vol 2012 (31) ◽  
pp. n/a-n/a
Author(s):  
Christian R. Wick ◽  
Harald Lanig ◽  
Christof M. Jäger ◽  
Nicolai Burzlaff ◽  
Timothy Clark
Keyword(s):  
Molecular Dynamics ◽  
Prolyl Hydroxylase ◽  
Dft Study ◽  
Structural Insight ◽  
Insight Into

DFT study of adsorption and dissociation behavior of H2S on Fe-doped graphene

2014 ◽  
Vol 317 ◽  
pp. 511-516 ◽  
Author(s):  
Hong-ping Zhang ◽  
Xue-gang Luo ◽  
Hong-tao Song ◽  
Xiao-yan Lin ◽  
Xiong Lu ◽  
...  
Keyword(s):  
Dft Study ◽  
Doped Graphene ◽  
Adsorption And Dissociation
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