Preventing the CO poisoning on Pt nanocatalyst using appropriate substrate: a first-principles study

Tang, Yanan; Yang, Zongxian; Dai, Xianqi

doi:10.1007/s11051-012-0844-2

Cited by 36 publications

(16 citation statements)

References 39 publications

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“…Besides, the d ‐band center of Pt atom (−1.25 eV) is more close to the Fermi level (E F ) than that of the Pd adatom (−1.34 eV). Generally, the closer the d ‐band centers to E F of metal catalyst, the stronger it binds to adsorbates, [45,46] thus the supported Pt atom on graphenylene may enhance the adsorption of gas reactants. Table 2 shows that the calculated E ads of reactive gases on graphenylene‐NM surface, the adsorptions of NO, CO, O 2 and O on Pt catalysts are more stable than those on Pd atom.…”

Section: Resultsmentioning

confidence: 99%

Comparative Study of NO and CO Oxidation Reactions on Single‐Atom Catalysts Anchored Graphene‐like Monolayer

et al. 2021

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Noble metal single‐atom catalysts (NM‐SACs) anchored at novel graphene‐like supports has attracted enormous interests. Gas sensitivity, catalytic activity, and d‐band centers of single NM (Pt and Pd) atoms at graphenylene (graphenylene‐NM) are investigated using first‐principle calculations. The adsorption geometries of gas reactants on graphenylene‐NM sheets are analyzed. It is found that the adsorption energies of reactant species on graphenylene‐Pt are larger than those on graphenylene‐Pd, because the d‐band center of the Pt atom is closeser to the Fermi level. The NO and CO oxidation reactions on graphenylene‐NM are investigated via four catalytic mechanisms, including Langmuir‐Hinshelwood (LH), Eley‐Rideal (ER), New ER (NER), and termolecular ER (TER). The results show that the NO and CO oxidations via LH and TER mechanisms can occur owing to the relatively small energy barriers. Moreover, the interaction of 2NO+2CO via ER mechanism is the energetically more favorable reaction. Although the NO oxidation via the NER mechanism has rather low energy barriers, the reaction is unlikely to occur due to the low adsorption energy of O2 compared with CO and NO. This research may provide guidance for exploring the catalytic performance of SACs on graphene‐like materials to remove toxic gas molecules.

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Section: Resultsmentioning

confidence: 99%

Comparative Study of NO and CO Oxidation Reactions on Single‐Atom Catalysts Anchored Graphene‐like Monolayer

et al. 2021

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“…Furthermore, the loss of electrons of Pt (0.81 e) on PteCH 2 model is more than that in the CeCH 2 system (0.51 e), and the PDOS of Pt 5d states are shifted away from the Fermi level due to excessive electrons in Pt catalyst. According to the previous studies [64,65], the d bond structure of Pt atom is strongly related to the stability of adsorbed species. The closer the Pt 5d states to the E F in CeCH 2 system means that the stronger interaction between substrate and adsorbate.…”

Section: Electronic Structure and Magnetic Propertiesmentioning

confidence: 91%

Insight into the mechanism of Pt anchored graphene toward the CHx(x = 1 ∼ 4) reforming under H2 environments

Tang

Chen

et al. 2016

International Journal of Hydrogen Energy

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“…Their calculations revealed that the Pt ε dc correlated well with the binding energies of both H 2 and CO on the graphene-supported Pt clusters. These authors also found that nitrogen-doped graphene (N-Gr) both increased the binding of PtNPs to the substrate and lowered ε dc , thereby improving tolerance to the presence of CO. Tang et al 180 also reported investigated the prevention of CO poisoning of the Pt 4 cluster adsorbed on both pristine and Odoped graphene via PW-DFT PBE calculations. These authors found that altering the charge of the Pt cluster from negative to positive could tune the CO binding strength from strong to weak.…”

Section: Fuel Cellsmentioning

confidence: 99%

Computational chemistry for graphene-based energy applications: progress and challenges

Hughes

Walsh

2015

Nanoscale

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Citation: Hughes ZE and Walsh TR (2015) Computational chemistry for graphene-based energy applications: progress and challenges. Nanoscale. 7: 6883-6908. Research in graphene-based energy materials is a rapidly growing area. Many graphene-based energy applications involve interfacial processes. To enable advances in the design of these energy materials, such that their operation, economy, efficiency and durability is at least comparable with fossil-fuel based alternatives, connections between the molecular-scale structure and function of these interfaces are needed. While it is experimentally challenging to resolve this interfacial structure, molecular simulation and computational chemistry can help bridge these gaps. In this Review, we summarise recent progress in the application of computational chemistry to graphene-based materials for fuel cells, batteries and photovoltaics. We also outline both the bright prospects and emerging challenges these techniques face for application to graphene-based energy materials in future.

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Preventing the CO poisoning on Pt nanocatalyst using appropriate substrate: a first-principles study

Cited by 36 publications

References 39 publications

Comparative Study of NO and CO Oxidation Reactions on Single‐Atom Catalysts Anchored Graphene‐like Monolayer

Comparative Study of NO and CO Oxidation Reactions on Single‐Atom Catalysts Anchored Graphene‐like Monolayer

Insight into the mechanism of Pt anchored graphene toward the CHx(x = 1 ∼ 4) reforming under H2 environments

Computational chemistry for graphene-based energy applications: progress and challenges

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