scholarly journals Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)

ACS Catalysis ◽  
2014 ◽  
Vol 4 (10) ◽  
pp. 3307-3319 ◽  
Author(s):  
Carrie A. Farberow ◽  
James A. Dumesic ◽  
Manos Mavrikakis
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory

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...

DFT studies on the distinct mechanisms of C–H activation and oxidation reactions mediated by mononuclear- and binuclear-palladium

2018 ◽  
Vol 47 (17) ◽  
pp. 6102-6111 ◽  
Author(s):  
Lu-Lu Zhang ◽  
Lei Zhang ◽  
Shi-Jun Li ◽  
De-Cai Fang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Dft Studies ◽  
Oxidation Reactions ◽  
Functional Theory

A series of density functional theory calculations have been carried out to investigate the detailed mechanisms of C–H activation and oxidation reactions, and further to disclose the distinct effects of mononuclear- and binuclear-palladium on these reaction pathways.

scholarly journals A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

2016 ◽  
Vol 18 (36) ◽  
pp. 25010-25021 ◽  
Author(s):  
Chung Man Ip ◽  
Alessandro Troisi
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Catalytic Reduction ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Reduction Of Co2

Three reaction pathways for the photocatalytic reduction of carbon dioxide to methane are investigated with density functional theory calculations.

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

2014 ◽  
Vol 4 (11) ◽  
pp. 4020-4035 ◽  
Author(s):  
Fanglin Che ◽  
Alyssa J. Hensley ◽  
Su Ha ◽  
Jean-Sabin McEwen
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
External Electric Field ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Field Influence

Density functional theory calculations are performed to examine how an external electric field can alter the reaction pathways on a stepped Ni(211) surface with regard to the decomposition of methyl species.

Adsorption and reaction pathways of 7-octenoic acid on copper

2021 ◽  
Vol 23 (10) ◽  
pp. 5834-5844
Author(s):  
Robert Bavisotto ◽  
Resham Rana ◽  
Nicholas Hopper ◽  
Dustin Olson ◽  
Wilfred T. Tysoe
Keyword(s):  
Density Functional Theory ◽  
Surface Chemistry ◽  
Surface Science ◽  
First Principles ◽  
Density Functional ◽  
Copper Substrate ◽  
Ultrahigh Vacuum ◽  
Density Functional Theory Calculations ◽  
Reaction Pathways ◽  
Functional Theory

The surface chemistry of 7-octenoic acid was studied on a clean copper substrate in ultrahigh vacuum using a combination of surface science techniques and is supplemented by first-principles density functional theory calculations.

Iron oxide cluster induced barrier-free conversion of nitric oxide to ammonia

2015 ◽  
Vol 51 (19) ◽  
pp. 4062-4064 ◽  
Author(s):  
Keisuke Takahashi
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Iron Oxide ◽  
Nitrogen Oxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxide Cluster ◽  
Functional Theory ◽  
No Conversion ◽  
Barrier Free

Nitrogen oxide (NO) conversion to ammonia (NH3) over iron oxide clusters is investigated using density functional theory calculations.

Decomposition of nitric oxide by rhodium cluster cations at high temperatures

2021 ◽  
Author(s):  
Toshiaki Nagata ◽  
Kimihiro Kawada ◽  
Xuemei Chen ◽  
Masato Yamaguchi ◽  
Ken Miyajima ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Gas Phase ◽  
High Temperatures ◽  
Thermal Desorption ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Decomposition Reactions ◽  
Thermal Desorption Spectrometry

Decomposition reactions of NO molecules on gas-phase Rhn+ (n = 6–9) clusters were investigated by gas-phase thermal desorption spectrometry and density functional theory calculations. We found that NO adsorbs on...

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