Application of density functional theory to the nitric oxide heterogeneous reduction mechanism in the presence of hydroxyl and carbonyl groups

2014 ◽  
Vol 83 ◽  
pp. 167-176 ◽  
Author(s):  
Hai Zhang ◽  
Xiumin Jiang ◽  
Jiaxun Liu ◽  
Jun Shen
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Reduction Mechanism ◽  
Carbonyl Groups ◽  
Functional Theory ◽  
Heterogeneous Reduction

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...

scholarly journals Insight into Trimeric Formation of Nitric Oxide on Cu(111): A Density Functional Theory Study

2020 ◽  
Vol 124 (5) ◽  
pp. 2968-2977 ◽  
Author(s):  
Thanh Ngoc Pham ◽  
Yuji Hamamoto ◽  
Kouji Inagaki ◽  
Do Ngoc Son ◽  
Ikutaro Hamada ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Insight Into

PLANE-WAVE PSEUDOPOTENTIAL DENSITY FUNCTIONAL THEORY PERIODIC SLAB CALCULATIONS OF NO ADSORPTION ON Ag(001) SURFACE

2010 ◽  
Vol 09 (04) ◽  
pp. 701-709
Author(s):  
H. AGHAIE ◽  
M. R. GHOLAMI ◽  
F. KHAZALI ◽  
K. ZARE ◽  
M. MONAJJEMI ◽  
...  
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Hollow Site ◽  
Generalized Gradient ◽  
No Adsorption ◽  
Functional Theory ◽  
Adsorption Sites ◽  
Generalized Gradient Approximation

Plane-wave pseudopotential density functional theory (DFT) periodic slab calculations were performed using the generalized gradient approximation (GGA) to investigate the adsorption of nitric oxide (NO) on the (001) surface of Ag . We examined three different adsorption sites perpendicular with respect to the surface and a position that the axis of NO molecule was tilted from the upright. The adsorption of NO in the fourfold hollow site was favored, with a binding energy of 45.47 kJ/mol.

scholarly journals Study on NO Heterogeneous Reduction Mechanism under Gasification Condition

2016 ◽  
Vol 2016 ◽  
pp. 1-8
Author(s):  
Xiangyong Huang ◽  
Chengbin Zhang ◽  
Xiaochuan Li ◽  
Che Huang
Keyword(s):  
Density Functional ◽  
Theoretical Calculations ◽  
Reduction Mechanism ◽  
No Adsorption ◽  
Functional Theory ◽  
Gasification Process ◽  
Adsorption Mode ◽  
Reduction Mechanisms ◽  
Ambient Gas ◽  
Heterogeneous Reduction

Chemisorption of NO and successive heterogeneous reduction mechanisms on the well-defined char models under carbon/char-CO2gasification condition were investigated using density functional theory at the B3LYP/6-31G (d) level of theory. The characteristics of gasification process were concluded and incorporated into the theoretical calculations by establishing three gasification char models and taking into account the presence of CO in ambient gas pool. The results indicate that both the configuration of char model and adsorption mode have significant influence on the NO adsorption energy. Intensive gasification surface is likely to be thermally unfavorable and the O-down mode is regarded as the most inactive approach for NO’s adsorbing. Finally, NO heterogeneous reduction mechanisms on the three char models under gasification are proposed based on detailed analysis on thermodynamic data and atomic bond populations.

Interaction of Nitric Oxide and Nitric Oxide Dimer with Silver Clusters

2005 ◽  
Vol 1 (4) ◽  
pp. 253-258 ◽  
Author(s):  
V.E. Matulis ◽  
O.A. Ivashkevich ◽  
V.S. Gurin
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Cluster Model ◽  
Density Functional ◽  
Bond Formation ◽  
Silver Cluster ◽  
Silver Clusters ◽  
Functional Theory ◽  
Nitric Oxide Dimer

Study of interaction of NO and (NO)2 molecules with silver clusters has been carried out using the hybrid method S2LYP based on density functional theory (DFT). The role of cluster charge and site of adsorption on N–O stretch frequency, adsorption energy and geometry has been investigated. Four cluster models of different size have been used for simulation of (NO)2 adsorption on Ag{111} surface. The pronounced effect of N–N bond shortening in comparison with gaseous (NO)2 has been found due to adsorption of (NO)2 on silver cluster. This phenomenon is important as possible pathway of N–N bond formation in catalytic fragmentation of NO molecule. The calculations showed that the silver octamer is the best candidate for simulation of formation and fragmentation of (NO)2 on Ag{111} surface within the cluster model.

Carbonyl–carbonyl interactions and amide π-stacking as the directing motifs of the supramolecular assembly of ethylN-(2-acetylphenyl)oxalamate in a synperiplanar conformation

2015 ◽  
Vol 71 (5) ◽  
pp. 381-385 ◽  
Author(s):  
Laura C. Cabrera-Pérez ◽  
Efrén V. García-Báez ◽  
Marina O. Franco-Hernández ◽  
Francisco J. Martínez-Martínez ◽  
Itzia I. Padilla-Martínez
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Density Functional ◽  
Supramolecular Assembly ◽  
Carbonyl Groups ◽  
Functional Theory ◽  
Axis Direction ◽  
Compound C ◽  
Bonding Density ◽  
Experimental Findings

The title compound, C12H13NO4, is one of the few examples that exhibits asynconformation between the amide and ester carbonyl groups of the oxalyl group. This conformation allows the engagement of the amide H atom in an intramolecular three-centred hydrogen-bondingS(6)S(5) motif. The compound is self-assembled by C=O...C=O and amide–π interactions into stacked columns along theb-axis direction. The concurrence of both interactions seems to be responsible for stabilizing the observedsynconformation between the carbonyl groups. The second dimension, along thea-axis direction, is developed by soft C—H...O hydrogen bonding. Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) level of theory were performed to support the experimental findings.

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