Mechanistic Insight into H2S Adsorption and Dissociation on MoP(010): A Density Functional Investigation

2017 ◽  
Vol 1142 ◽  
pp. 300-305
Author(s):  
Gui Xia Li ◽  
Hou Yu Zhu ◽  
Lian Ming Zhao ◽  
Wen Yue Guo ◽  
Xiao Qing Lu ◽  
...  
Keyword(s):  
Density Functional ◽  
Co Adsorption ◽  
Adsorbed Species ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Structure Sensitive ◽  
Bond Scission ◽  
Functional Investigation ◽  
Adsorption And Dissociation ◽  
Insight Into

H2S adsorption and dissociation on MoP(010) were investigated using density functional theory (DFT) together with periodic slab models. Several different possibilities for H2S, SH, S and H adsorption were considered. Our results show that the H2S, SH and H prefer to adsorb at bridge site, while S adsorbs preferentially at hcp and bridge sites. Additionally, the optimum co-adsorption configurations for SH/H and S/H were determined. The results indicate that the co-adsorbed species repel each other slightly on MoP(010) surface. Finally, the potential energy profile of H2S dissociation on MoP(010) surface was given out. The dissociation energy barriers of the S–H bond scission exhibit that H2S prefers to dissociate on MoP(010) surface. When compared with MoP(001) surface, the obvious differences in H2S decomposition arise demonstrate that the MoP-based catalysts are structure-sensitive.

scholarly journals A Computational Study of Direct CO2 Hydrogenation to Methanol on Pd Catalysts

2021 ◽  
Author(s):  
Igor Kowalec ◽  
Lara Kabalan ◽  
Richard Catlow ◽  
Andrew Logsdail
Keyword(s):  
Density Functional ◽  
Negative Charge ◽  
Computational Study ◽  
Adsorbed Species ◽  
Pd Catalysts ◽  
Functional Theory ◽  
Activation Barriers ◽  
Rate Determining Step ◽  
Adsorption Energies ◽  
Insight Into

<p>We investigate the mechanism of direct CO<sub>2</sub> hydrogenation to methanol on Pd (111), (100) and (110) surfaces using density functional theory (DFT), providing insight into the reactivity of CO<sub>2</sub> on Pd-based catalysts. The initial chemisorption of CO<sub>2</sub>, forming a partially charged CO<sub>2</sub><sup>δ-</sup>, is weakly endothermic on a Pd (111) surface, with an adsorption energy of 0.06 eV, and slightly exothermic on Pd (100) and (110) surfaces, with adsorption energies of -0.13 and -0.23 eV, respectively. Based on Mulliken analysis, we attribute the low stability of CO<sub>2</sub><sup>δ-</sup><sub> </sub>on the Pd (111) surface to a negative charge that accumulates on the surface Pd atoms interacting directly with the CO<sub>2</sub><sup>δ-</sup><sub> </sub>adsorbate. For the reaction of the adsorbed species on the Pd surface, HCOOH hydrogenation to H<sub>2</sub>COOH is predicted to be the rate determining step of the conversion to methanol in all cases, with activation barriers of 1.35, 1.26, and 0.92 eV on Pd (111), (100) and (110) surfaces, respectively.<br></p>

Mechanistic Insight into Construction of Axially Chiral Biaryls via Palladium/Chiral Norbornene Cooperative Catalysis: a DFT-Based Computational Study

2021 ◽  
Author(s):  
Xuexiang Ma ◽  
Aili Feng ◽  
Chengbu Liu ◽  
Dongju Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Cooperative Catalysis ◽  
Mechanistic Insight ◽  
Aryl Bromides ◽  
Axially Chiral ◽  
Insight Into

Density functional theory calculations were performed on a prototype of three-component reactions involving aryl iodides, 2,6-substituted aryl bromides, and acrylates to understand the construction of axially chiral biaryls through the...

Suppression by Pt of CO adsorption and dissociation and methane formation on Fe5C2(100) surfaces

2018 ◽  
Vol 20 (39) ◽  
pp. 25246-25255 ◽  
Author(s):  
Yurong He ◽  
Peng Zhao ◽  
Jinjia Liu ◽  
Wenping Guo ◽  
Yong Yang ◽  
...  
Keyword(s):  
Density Functional ◽  
Co Adsorption ◽  
Density Functional Theory Method ◽  
Methane Formation ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Spin Polarized ◽  
Synthesis Catalysts ◽  
Iron Based ◽  
Adsorption And Dissociation

To understand the chemical origin of platinum promotion effects on iron based Fischer–Tropsch synthesis catalysts, the effects of Pt on CO adsorption and dissociation as well as surface carbon hydrogenation on the Fe5C2(100) facet with different surface C* contents have been studied using the spin-polarized density functional theory method.

Mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface

2017 ◽  
Vol 19 (3) ◽  
pp. 2186-2192 ◽  
Author(s):  
Xinxin Tian ◽  
Tao Wang ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
Adsorption And Dissociation

The mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface was investigated using periodic density functional theory.

Mechanistic insight into Cu/Ag-cocatalyzed C–H activation of arenes with oxygen as the terminal oxidant

RSC Advances ◽  
2016 ◽  
Vol 6 (42) ◽  
pp. 35855-35858 ◽  
Author(s):  
Gui-Yu Ruan ◽  
Zheng-Hang Qi ◽  
Ye Zhang ◽  
Wei Liu ◽  
Yong Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition States ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

The possible transition states of C–H activation on the dehydrogenate coupling of arenes with alcohols employing Ag(i) additives were investigated using B3LYP density functional theory.

Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study

2017 ◽  
Vol 19 (26) ◽  
pp. 17449-17460 ◽  
Author(s):  
Guixia Li ◽  
Lianming Zhao ◽  
Houyu Zhu ◽  
Xiuping Liu ◽  
Huifang Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Energy Barrier ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Promotion Effect ◽  
Thiophene Hydrodesulfurization ◽  
Bond Scission ◽  
Insight Into

Surface S shows a promotion effect on the HDS catalytic activity of MoP(010) by lowering the C–S bond scission energy barrier.

Density Functional Theory Study of CO Adsorption and Dissociation on Molybdenum(100)

2007 ◽  
Vol 111 (36) ◽  
pp. 13473-13480 ◽  
Author(s):  
Freek J. E. Scheijen ◽  
J. W. (Hans) Niemantsverdriet ◽  
Daniel Curulla Ferré
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption And Dissociation

DFT Studies Provide Mechanistic Insight into Nickel-Catalyzed Cross-Coupling Involving Organoaluminum-Mediated C–O Bond Cleavage

Synlett ◽  
2017 ◽  
Vol 28 (19) ◽  
pp. 2565-2568 ◽  
Author(s):  
Chao Wang ◽  
Masanobu Uchiyama ◽  
Ze-Kun Yang
Keyword(s):  
Density Functional ◽  
Reaction Pathway ◽  
Bond Cleavage ◽  
Cross Coupling ◽  
Reductive Elimination ◽  
Lewis Acidity ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into ◽  
Strong Lewis Acidity

Density functional theory (DFT) calculations were performed to examine the reaction pathway of Ni-catalyzed cross-coupling with organoaluminum through C–O bond cleavage. The results indicate that the strong Lewis acidity of organoaluminums significantly facilitates the transmetalation step, but not the oxidative addition or reductive elimination step.

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