scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Practical Importance ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science

<div>Cerium suboxide clusters have been shown to react with water to yield H<sub>2</sub>. Since reactions of metal oxides with water are of great fundamental and practical importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report complete reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. Additionally, examining the molecular orbitals of initial and final cerium oxide clusters, we found that metal d electrons facilitate the reduction of water. This work provides new understanding of this reaction and insights to the reactivity enhancements for cerium-doped surfaces.</div>

scholarly journals A Density Functional Theory Investigation of the Reaction of Water with Ce2O-

2020 ◽  
Author(s):  
Hassan Harb ◽  
Hrant Hratchian
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Function Theory ◽  
Density Function Theory ◽  
Catalyst Design ◽  
Reaction Pathways ◽  
Spin States ◽  
Functional Theory ◽  
Energy Science ◽  
Fundamental Understanding

<div>Cerium suboxide clusters have been shown to react with water and produce H<sub>2</sub>. Since reactions of metal oxides with water are of great importance in energy science, detailed study of this reaction can provide new key knowledge for future catalyst design. Using density function theory calculations, we identified and report details of the full reaction pathways for two spin-states of Ce<sub>2</sub>O<sup>–</sup> reacting with H<sub>2</sub>O. This work provides a fundamental understanding of this reaction and new insights to the reactivity enhancements with water observed for cerium-doped surfaces.</div>

THEORETICAL STUDIES ON THE REACTION MECHANISM OF HNCS WITH CH2CH RADICAL

2007 ◽  
Vol 06 (01) ◽  
pp. 1-12 ◽  
Author(s):  
JIAN-HUA XU ◽  
LAI-CAI LI ◽  
YAN ZHENG ◽  
JUN-LING LIU ◽  
XIN WANG
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Main Product ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Ch Radical

The reaction mechanisms of HNCS with CH 2 CH radical have been investigated by density functional theory (DFT). The geometries and harmonic frequencies of the reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G(d,p) level. The results show that the reaction is very complicated. Nine possible reaction pathways were identified. The results show that the most feasible reaction channel is the hydrogen-transfer pathway CH 2 CH + HNCS → IMA1 → TSA1 → CH 2 CHH + NCS . The pathway VIC C-S addition channel ( CH 2 CH + HNCS → TSD5 → IMD4 → TSD9 → CH 2 CHS + CNH ) can also occur easily. Ethene and radical NCS is the main product of the studied reaction, and product P8 ( CH 2 CHS and CNH ) may also be observed. Compared with our previous study on the reaction HNCS + CH 2 CH , the present reaction is easier to proceed.

N2 and CO Desorption from Interaction between NO and Nitrogen-Containing Char

2013 ◽  
Vol 860-863 ◽  
pp. 985-988
Author(s):  
Xiu Xia Zhang ◽  
Zhi Jun Zhou ◽  
Jun Hu Zhou ◽  
Ke Fa Cen
Keyword(s):  
Density Functional Theory ◽  
Simulation Study ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Heterogeneous Reaction ◽  
Reaction Pathways ◽  
Functional Theory ◽  
Exothermic Process ◽  
Axis Parallel ◽  
No Chemisorption

A comprehensive molecular simulation study on heterogeneous reaction mechanisms of NO with nitrogen-containing char is carried out using density functional theory. NO chemisorption and subsequent possible reaction pathways are proposed. Geometries of reactants, products, stable intermediates and transition states are optimized at B3LYP/6-31G(d) level. It is found that NO molecule chemisorption with its bond axis parallel to the edge line of nitrogen-containing char is a weakly exothermic process. The N-O bond in NO molecule tends to dissociate after chemisorption. N2 and CO are desorbed when NO molecules are chemisorbed with the formation of N-N bond. N2 desorption is exothermic, while CO desorption is endothermic. So we conclude that N2 is the dominant product from interaction between NO and nitrogen-containing char.

scholarly journals Theoretical study on the reaction mechanism of “ligandless” Ni-catalyzed hydrodesulfurization of aryl sulfide

RSC Advances ◽  
2017 ◽  
Vol 7 (81) ◽  
pp. 51475-51484 ◽  
Author(s):  
Sheng Fang ◽  
Meiyan Wang ◽  
Jingjing Liu ◽  
Bingwen Li ◽  
Jing-yao Liu
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Theoretical Study ◽  
Reaction Pathways ◽  
Competitive Reaction ◽  
Functional Theory ◽  
Aryl Sulfide

The reaction mechanism of Ni(COD)2 catalyzed hydrodesulfurization of aryl sulfide PhSMe with HSiMe3 has been predicted to have two competitive reaction pathways, with or without PhSMe spectator ligand, by using density functional theory methods.

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.

The Reaction Pathways for HSCH3Adsorption on Au(111):  A Density Functional Theory Study

Langmuir ◽  
2008 ◽  
Vol 24 (7) ◽  
pp. 3274-3279 ◽  
Author(s):  
P. G. Lustemberg ◽  
M. L. Martiarena ◽  
A. E. Martínez ◽  
H. F. Busnengo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Reaction Pathways ◽  
Density Functional Theory Study ◽  
Functional Theory
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