Water mediated oxygen activation in NH3 SCR reaction over a Cu-SAPO-34 catalyst: a first principles study

2019 ◽  
Vol 9 (5) ◽  
pp. 1309-1316 ◽  
Author(s):  
Lu Shi ◽  
Jie Zhang ◽  
Gurong Shen ◽  
Dequan Fan ◽  
Yanwei Wen ◽  
...  
Keyword(s):  
Low Temperature ◽  
First Principles ◽  
Oxygen Activation ◽  
Reaction Energy ◽  
Energy Barriers ◽  
First Principles Study ◽  
Nh3 Scr

H2O co-adsorbed with NH3 on Cu sites decreases the reaction energy barriers of O2 activation over Cu-SAPO-34 at low temperature.

The adsorption and diffusion behavior of noble metal adatoms (Pd, Pt, Cu, Ag and Au) on a MoS2 monolayer: a first-principles study

2017 ◽  
Vol 19 (31) ◽  
pp. 20713-20722 ◽  
Author(s):  
Ping Wu ◽  
Naiqiang Yin ◽  
Peng Li ◽  
Wenjing Cheng ◽  
Min Huang
Keyword(s):  
Noble Metal ◽  
First Principles ◽  
Energy Barriers ◽  
Diffusion Behavior ◽  
First Principles Study ◽  
Mos2 Monolayer ◽  
And Diffusion

Cu/Pd/Cu adatoms diffuse on a MoS2 monolayer with higher energy barriers and lower mobilities than those of Ag/Au adatoms.

Conversion of dinitrogen to ammonia on Ru atoms supported on boron sheets: a DFT study

2019 ◽  
Vol 7 (9) ◽  
pp. 4771-4776 ◽  
Author(s):  
Chuangwei Liu ◽  
Qinye Li ◽  
Jie Zhang ◽  
Yonggang Jin ◽  
Douglas R. MacFarlane ◽  
...  
Keyword(s):  
First Principles ◽  
Dft Study ◽  
Reaction Energy ◽  
Energy Barriers ◽  
Boron Sheets

By first-principles computations, nitrogen becomes activated via distal pathway on the single Ru-atom-embedded two boron monolayers, exhibiting relatively low reaction energy barriers of 0.42 and 0.44 eV, respectively.

Pyrimidine and s-triazine as structural motifs for ordered adsorption on Si(100): a first principles study

2015 ◽  
Vol 17 (26) ◽  
pp. 16876-16885 ◽  
Author(s):  
Wilson K. H. Ng ◽  
J. W. Liu ◽  
Zhi-Feng Liu
Keyword(s):  
Low Temperature ◽  
Dft Calculations ◽  
First Principles ◽  
Structural Motifs ◽  
First Principles Study ◽  
Kinetically Controlled

Kinetically controlled chemisorption of s-triazine on Si(100) at low temperature would produce an ordered zig-zag pattern, according to DFT calculations.

Oxygen vacancies as active sites for H2S dissociation on the rutile TiO2(110) surface: a first-principles study

2016 ◽  
Vol 18 (9) ◽  
pp. 6706-6712 ◽  
Author(s):  
Fang Wang ◽  
Shiqian Wei ◽  
Zhi Zhang ◽  
Great R. Patzke ◽  
Ying Zhou
Keyword(s):  
First Principles ◽  
Active Sites ◽  
Oxygen Vacancies ◽  
Active Surface ◽  
Energy Barriers ◽  
Rutile Tio2 ◽  
Surface Sites ◽  
First Principles Study ◽  
Active Surface Sites

Bridged oxygen vacancies act as active surface sites markedly reducing the energy barriers for the paths along H2S dissociation on the rutile TiO2(110) surface.

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