Theoretical study on the dissociative adsorption of CH4 on Pd-doped Ni surfaces

Zhao, Yue; Li, Shenggang; Sun, Yuhan

doi:10.1016/s1872-2067(12)60565-8

Cited by 33 publications

(13 citation statements)

References 48 publications

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“…The CH 3 molecule adsorbed at the bridge site (Sb_2) between two Step-edge surface atoms had the most favorable adsorption energy of −2.369 eV, which is in agreement with the literature (Table 1). 20,50,52 For this most favorable configuration, one H atom of the CH 3 molecule sits at the top of the stepedge surface atom, with the Ni-H bond length of 1.808 Å and a C-H bond length of 1.143 Å (Fig. 2).…”

Section: Adsorption Of H On the Ni(211) Surfacementioning

confidence: 99%

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

Che

Hensley

et al. 2014

Catal. Sci. Technol.

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Section: Adsorption Of H On the Ni(211) Surfacementioning

confidence: 99%

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

Che

Hensley

et al. 2014

Catal. Sci. Technol.

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“…Methane is highly explosive and flammable, so developing a methane sensor with low cost, high sensitivity, good selectivity, and stable performance has become a hot spot [3][4][5][6]. In the study of CH 4 adsorption materials, it is usually microporous carbon [7], metal-organic Frameworks [8], layered InN [9], and Ni surface [10]. In recent years, there have been many studies on methane sensors, mainly including light interference methane sensors, metal oxide semiconductor gas sensors, infrared adsorption fiber optic methane sensors, and electrochemical methane sensors.…”

Section: Introductionmentioning

confidence: 99%

Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

Lin

Yao

et al. 2021

SN Appl. Sci.

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Finding the active sites of suitable metal oxides is a key prerequisite for detecting CH$$_4$$ 4 . The purpose of the paper is to investigate the adsorption of CH$$_4$$ 4 on intrinsic and oxygen-vacancies CuO (111) and (110) surfaces using density functional theory calculations. The results show that CH$$_4$$ 4 has a strong adsorption energy of −0.370 to 0.391 eV at all site on the CuO (110) surface. The adsorption capacity of CH$$_4$$ 4 on CuO (111) surface is weak, ranging from −0.156 to −0.325 eV. In the surface containing oxygen vacancies, the adsorption capacity of CuO surface to CH$$_4$$ 4 is significantly stronger than that of intrinsic CuO surface. The results indicate that CuO (110) has strong adsorption and charge transfer capacity for CH$$_4$$ 4 , which may provide experimental guidance.

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“…However, different from the results of previous papers, doping Co did not decrease the energy barriers of the dehydrogenation of CH 4 . These two reaction steps were calculated on Pd‐doped Ni(111), Ni(100) and Ni(211) surfaces and found that doping with Pd actually increased the energy barrier 29 . On the other hand, the energy barrier on the surface of Ni(211) is lower than the other two.…”

Section: Introductionmentioning

confidence: 99%

Comparative density functional theory study of carbon formation and removal mechanism on Rh modified Ni‐based catalyst in theCH₄/CO₂reforming

et al. 2021

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Summary Rh catalyst shows promising performance for coke resistance in the CH4/CO2 reforming reaction. In this study, a single atom Rh was added to the surface of Ni(111) by doping and adsorbing ways, and the performance of these surfaces was compared with the pure Ni(111) through density functional theory (DFT) calculation. The reactions related to the carbon formation were studied to obtain the favored adsorption site and dominant reaction paths on three surfaces. A good linear relationship between the charge difference and the reaction barrier was proposed. On the Ni(111) surface, the highest energy barrier of CH* oxidation and decomposition is 1.24 and 1.30 eV, respectively, thus these two reaction paths are dominant. The most favorable pathway for the Rh/Ni(111) is CH* + O* → CHO* → CO* + H*, with the highest energy barrier of 1.34 eV. However, C* is more likely to be converted into C‐C (C2) than oxidized on all three catalyst surfaces. As a result, Rh/Ni(111) surface shows better catalytic activity thermodynamically and more superior carbon deposition resistance. In general, compared with pure Ni catalyst, the modification of Rh could manipulate the reaction path of CH* consumption, which could inhibit the direct decomposition of CH*, and finally suppress the carbon deposition.

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Theoretical study on the dissociative adsorption of CH4 on Pd-doped Ni surfaces

Cited by 33 publications

References 48 publications

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

Comparative density functional theory study of carbon formation and removal mechanism on Rh modified Ni‐based catalyst in theCH₄/CO₂reforming

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Theoretical study on the dissociative adsorption of CH4 on Pd-doped Ni surfaces

Cited by 33 publications

References 48 publications

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

Decomposition of methyl species on a Ni(211) surface: investigations of the electric field influence

Study on the adsorption selection of CH$$_4$$ on CuO (110) versus (111) surfaces: a density functional theory study

Comparative density functional theory study of carbon formation and removal mechanism on Rh modified Ni‐based catalyst in theCH4/CO2reforming

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Comparative density functional theory study of carbon formation and removal mechanism on Rh modified Ni‐based catalyst in theCH₄/CO₂reforming