scholarly journals The mechanism of nitric oxide release through gold nanoparticles-mediated catalytic decomposition of S-nitrosothiols by density functional theory

2019 ◽  
Vol 1325 ◽  
pp. 012133
Author(s):  
Jinhui Zhai ◽  
Jinlong Wang
Keyword(s):  
Nitric Oxide ◽  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Density Functional ◽  
Catalytic Decomposition ◽  
Functional Theory ◽  
Nitric Oxide Release

scholarly journals Catalyzed Ethanol Chemical Looping Gasification Mechanism on the Perfect and Reduced Fe2O3 Surfaces

Energies ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1663
Author(s):  
Laixing Luo ◽  
Xing Zheng ◽  
Jianye Wang ◽  
Wu Qin ◽  
Xianbin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Catalytic Decomposition ◽  
Density Functional Theory Calculations ◽  
Chemical Looping ◽  
Functional Theory ◽  
Barrier Energy ◽  
Gasification Technology

Biomass chemical looping gasification (CLG) is a novel gasification technology for hydrogen production, where the oxygen carrier (OC) transfers lattice oxygen to catalytically oxidize fuel into syngas. However, the OC is gradually reduced, showing different reaction activities in the CLG process. Fully understanding the CLG reaction mechanism of fuel molecules on perfect and reduced OC surfaces is necessary, for which the CLG of ethanol using Fe2O3 as the OC was introduced as the probe reaction to perform density functional theory calculations to reveal the decomposition mechanism of ethanol into the synthesis gas (including H2, CH4, ethylene, formaldehyde, acetaldehyde, and CO) on perfect and reduced Fe2O3(001) surfaces. When Fe2O3(001) is reduced to FeO0.375(001), the calculated barrier energy decreases and then increases again, suggesting that the reduction state around FeO(001) favors the catalytic decomposition of ethanol to produce hydrogen, which proves that the degree of reduction has an important effect on the CLG reaction.

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 The influence of support materials on the structural and electronic properties of gold nanoparticles – a DFT study

2019 ◽  
Vol 21 (35) ◽  
pp. 19011-19025 ◽  
Author(s):  
Julien Engel ◽  
Samantha Francis ◽  
Alberto Roldan
Keyword(s):  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Electronic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Gold Particles ◽  
Support Materials ◽  
Structural And Electronic Properties

This study investigates the effect of commonly used support materials (MgO, C, CeO2) on small gold particles using dispersion corrected density functional theory (DFT-D).

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.

Synthesis, density functional theory, molecular dynamics and electrochemical studies of 3-thiopheneacetic acid-capped gold nanoparticles

2011 ◽  
Vol 1006 (1-3) ◽  
pp. 494-501 ◽  
Author(s):  
Ndabenhle M. Sosibo ◽  
Phumlane S. Mdluli ◽  
Philani N. Mashazi ◽  
Busiswa Dyan ◽  
Neerish Revaprasadu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Density Functional ◽  
Electrochemical Studies ◽  
Functional Theory

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.

scholarly journals Shape Control in Gold Nanoparticles by N-Containing Ligands: Insights from Density Functional Theory and Wulff Constructions

2018 ◽  
Vol 61 (5-6) ◽  
pp. 412-418 ◽  
Author(s):  
M. Domingo ◽  
M. Shahrokhi ◽  
I. N. Remediakis ◽  
N. Lopez
Keyword(s):  
Density Functional Theory ◽  
Gold Nanoparticles ◽  
Shape Control ◽  
Density Functional ◽  
Functional Theory
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