The effect of Cu on NO reduction by char with density functional theory in carbonation stage of calcium looping

Fuel ◽  
2021 ◽  
Vol 283 ◽  
pp. 119332
Author(s):  
Yuzhuo Wang ◽  
Yingjie Li ◽  
Wan Zhang ◽  
Xiaotong Ma ◽  
Zeyan Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
No Reduction ◽  
Functional Theory ◽  
Calcium Looping

A flat-lying dimer as a key intermediate in NO reduction on Cu(100)

2021 ◽  
Author(s):  
Kenta Kuroishi ◽  
Muhammad Rifqi Al Fauzan ◽  
Ngoc Thanh Pham ◽  
Yuelin Wang ◽  
Yuji Hamamoto ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Scanning Tunneling Microscope ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Scanning Tunneling ◽  
Functional Theory ◽  
Tunneling Microscope ◽  
Electron Energy Loss

The reaction of nitric oxide (NO) on Cu(100) is studied by scanning tunneling microscope, electron energy loss spectroscopy and density functional theory calculations. The NO molecules adsorb mainly as monomers...

Calculations of NO reduction with CO over a Cu1/PMA single-atom catalyst: a study of surface oxygen species, active sites, and the reaction mechanism

2019 ◽  
Vol 21 (19) ◽  
pp. 9975-9986
Author(s):  
Chun-Guang Liu ◽  
Cong Sun ◽  
Meng-Xu Jiang ◽  
Li-Long Zhang ◽  
Mo-Jie Sun
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Sites ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been employed to probe the reaction mechanism of NO reduction with CO over a Cu1/PMA (PMA is the phosphomolybdate, Cs3PMo12O40) single-atom catalyst.

A Cr-phthalocyanine monolayer as a potential catalyst for NO reduction investigated by DFT calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (25) ◽  
pp. 20500-20506 ◽  
Author(s):  
Jittima Meeprasert ◽  
Anchalee Junkaew ◽  
Nawee Kungwan ◽  
Bavornpon Jansang ◽  
Supawadee Namuangruk
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
No Reduction ◽  
Functional Theory

The reaction mechanism of nitric oxide (NO) reduction to nitrous oxide (N2O) and N2 catalyzed by Cr-phthalocyanine sheet (CrPc) was investigated using periodic density functional theory (DFT).

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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