CH4 dissociation on the perfect and defective MgO(001) supported Ni4

Liu, Hongyan; Teng, Botao; Fan, Maohong; Wang, Baojun; Harris, H. Gordon

doi:10.1016/j.fuel.2014.01.087

Cited by 32 publications

(21 citation statements)

References 62 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The coordination energy of the two systems was -0.34 and -0.87 eV, respectively. These coordination-energy results, further confirmed that our work was reliable as they were consistent with previous work [38]. Similarly to the process of CH4 dissociation catalyzed by Pd2 and Pd2O, CHx (x = 0-3) dissociation catalyzed by Pd2 and Pd2O were exothermic reactions ( Figure 2).…”

Section: System Coordination Energy Pd2 (Ev) Pd2o (Ev)supporting

confidence: 92%

“…The coordination energies of the CH-Pd2 and CH-Pd2O systems were increased to −5.70 and −4.66 eV, respectively. These results indicated that the coordination energy decreased with the cracking process: CH4 < CH3 < CH2 < CH < C [26,37,38]. They also revealed that the interaction between CHx (x = 0-4) and the catalyst was reduced by the introduction of the oxygen atom.…”

Section: System Coordination Energy Pd2 (Ev) Pd2o (Ev)mentioning

confidence: 87%

“…With similar reaction paths, methane dehydrogenation processes are presented as four competitive reaction steps [36][37][38][39]: methyl (CH 3 ), methylene (CH 2 ), methylidene (CH), and carbon (C) were generated in an orderly fashion during the cracking. The stable configurations of CH 4 -Pd 2 (o), CH 3 -Pd 2 (o), CH 2 -Pd 2 (o), and CH-Pd 2 (o) were obtained by geometry optimization, respectively.…”

Section: Intermediate System In the Reactionmentioning

confidence: 99%

See 2 more Smart Citations

Oxygen Atom Function: The Case of Methane Oxidation Mechanism to Synthesis Gas over a Pd Cluster

et al. 2019

View full text Add to dashboard Cite

A dimer model Pd 2 was established to study the adsorption of CH x (x = 1-4) and CH 4 dehydrogenation, as well as syngas formation using density functional theory (DFT) at the atomic level. Meanwhile, insight into understanding the role of the oxygen atom on the partial oxidation of methane (POM) was also calculated based on a trimer model of Pd 2 O. For the adsorption of CH x , results showed that the presence of an oxygen atom was a disadvantage to the adsorption of CH x (x = 1-3) species. For CH 4 dissociation, the process of CH 2 →CH + H was found to be the rate-limiting step (RSD) on both Pd 2 and Pd 2 O. H 2 was formed by the reaction of CH 2 + 2H→CH 2 + H 2 . For CO formation, it was primarily formed in the process of CH + O→CHO→CO + H on both the Pd 2 and the Pd 2 O catalyst. Thermodynamic and kinetic calculations revealed that formation and maintainance of the oxygen atom on the Pd surface could promote a POM reaction to achieve high H 2 and CO yield and selectivity. Our study provides a helpful understanding of the effect of an adsorbed oxygen atom on a POM reaction with a Pd catalyst.

show abstract

Section: System Coordination Energy Pd2 (Ev) Pd2o (Ev)supporting

confidence: 92%

Section: System Coordination Energy Pd2 (Ev) Pd2o (Ev)mentioning

confidence: 87%

Section: Intermediate System In the Reactionmentioning

confidence: 99%

See 1 more Smart Citation

Oxygen Atom Function: The Case of Methane Oxidation Mechanism to Synthesis Gas over a Pd Cluster

et al. 2019

View full text Add to dashboard Cite

show abstract

“…To further understand the influence of liquid paraffin for methanol synthesis and WGS, we calculate the Hirshfeld charge [70] and the d-band centers [71] in liquid paraffin and vacuum. In vacuum, the total Hirshfeld charge of Cu(110) is 0.…”

Section: Electronic Structurementioning

confidence: 99%

Insight into the influence of liquid paraffin for methanol synthesis on Cu(110) surface using continuum and atomistic models

Jiao

Liu

Zuo

et al. 2016

Applied Surface Science

View full text Add to dashboard Cite

“…These catalysts are usually bimetallic or alloy groups. As the nickel and nickel-based catalysts are of low cost and have high catalytic effect, they have been often used for the dissociation reaction of CH 4 , which include Ni [6], Ni/γ-Al 2 O 3 [7], Sn/Ni [8], Ni-M (M = Cu, Ru, Rh, Pd, Ag, Pt, and Au) [9], Ni/Fe-catalyzed carbon [10], pure and gold-alloyed Ni(111) [11], Ni(100) [12], NiPd [13], NiCu [14], NiM(111) (M = Co, Rh, Ir) [15], NiCo [16], MgO(001)-supported Ni 4 [17], Ni(111) and Ru (0001) [18], Pt-Ni [19], Ni, Pd, Pt, and Cu [20]. The aforementioned results have shown that while bimetallic catalyst groups such as NiPt and NiPd have high catalytic activity on CH 4 dissociation reaction, NiAu, NiSn, and Ni can be classified as catalysts or catalyst groups with low activity.…”

Section: Introductionmentioning

confidence: 99%

CH4 dissociation on the Pd/Cu(111) surface alloy: A DFT study

Akça

2020

Open Physics

View full text Add to dashboard Cite

The periodic four-layered model of the pure Cu(111) surface has been considered, and the effect of doping with palladium on CH4 dissociation has been investigated. The most stable adsorption geometries of CHx species (x = 1–4) and H atom on the PdCu(111) and pure Cu(111) surfaces have been obtained. Their computed adsorption energy results on the pure Cu(111) surface have been compared with the previously reported studies. Then, transition state geometries of CH4 dehydrogenation steps on both surfaces were calculated by the climbing image nudged elastic band method. Finally, the relative energy diagram for CH4 complete dehydrogenation has been represented. The results show that the PdCu(111) surface is more favorable than the Cu(111) surface in terms of the activation energies. The addition of Pd atoms to the Cu(111) surface significantly improves the catalytic activity. This knowledge can enable an efficient catalyst design at a lower cost using different strategies.

show abstract

CH4 dissociation on the perfect and defective MgO(001) supported Ni4

Cited by 32 publications

References 62 publications

Oxygen Atom Function: The Case of Methane Oxidation Mechanism to Synthesis Gas over a Pd Cluster

Oxygen Atom Function: The Case of Methane Oxidation Mechanism to Synthesis Gas over a Pd Cluster

Insight into the influence of liquid paraffin for methanol synthesis on Cu(110) surface using continuum and atomistic models

CH4 dissociation on the Pd/Cu(111) surface alloy: A DFT study

Contact Info

Product

Resources

About