Application of density functional theory on the NO-char heterogeneous reduction mechanism in the presence of CO2

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.

Download Full-text

Experimental and density functional theory study of the influence mechanism of oxygen on NO heterogeneous reduction in deep air-staged combustion

Combustion and Flame ◽

10.1016/j.combustflame.2020.09.036 ◽

2021 ◽

Vol 223 ◽

pp. 127-141

Author(s):

Ping Chen ◽

Mingyan Gu ◽

Dongfang Wang ◽

Jialun Wang ◽

Xiangyong Huang ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Staged Combustion ◽

Functional Theory ◽

Influence Mechanism ◽

Heterogeneous Reduction

Download Full-text

Catalytic reduction mechanism of deoxygenation of NO via the CO-reaction pathway using nanoalloy Ag7Au6 clusters: density functional theory investigation

New Journal of Chemistry ◽

10.1039/c8nj00972d ◽

2018 ◽

Vol 42 (17) ◽

pp. 14120-14127 ◽

Cited By ~ 2

Author(s):

Yutthana Wongnongwa ◽

Supawadee Namuangruk ◽

Nawee Kungwan ◽

Siriporn Jungsuttiwong

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Reduction ◽

Reaction Pathway ◽

Reduction Mechanism ◽

Functional Theory ◽

Crucial Step ◽

Reduction Of No

The crucial step involves Ag7Au6-catalysed reduction of NO to generate N2O; deoxygenation of NO via the CO-reaction pathway is more favorable than that in the absence of CO.

Download Full-text

Voltammetric determination of chlorothalonil and its respective reduction mechanism studied by density functional theory

Journal of Solid State Electrochemistry ◽

10.1007/s10008-018-4162-1 ◽

2018 ◽

Vol 23 (2) ◽

pp. 553-563 ◽

Cited By ~ 3

Author(s):

Thays Souza Lima ◽

Mauro A. La-Scalea ◽

Cristiano Raminelli ◽

Fábio R. Simões ◽

Edison Franco ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Voltammetric Determination ◽

Reduction Mechanism ◽

Functional Theory

Download Full-text

Doping effects on the geometric and electronic structure of tin clusters

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05124d ◽

2019 ◽

Vol 21 (44) ◽

pp. 24478-24488 ◽

Cited By ~ 1

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.

Download Full-text