Catalytic performance of Pt3Ni cluster toward ethane activation

Liu, Tinghao; Fu, Hongquan; Fu, Shuai; Yang, Haoxiong; Hu, Changwei

doi:10.1016/j.chemphys.2021.111204

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“…Due to their special size, clusters have many novel properties, including magic number, stability, symmetry and electronic properties, etc. 1 In recent years, clusters have attracted extensive attention because of their excellent catalytic, 2–4 adsorption, 5,6 magnetic, 7,8 sensing 9,10 and optical 11,12 properties, among others. As is well known, the properties of nanomaterials essentially depend on their micro-structures and electronic structures.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic and catalytic properties of Ag_nSn_n(n= 2–14) clusters by density functional theory

Yang

et al. 2022

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Structural, electronic and catalytic properties of Ag_nSn_n(n= 2–14) clusters by density functional theory

Yang

et al. 2022

Phys. Chem. Chem. Phys.

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Weak Interactions Initiate C−H and C−C Bond Dissociation of Ethane on Nb_n⁺ Clusters

et al. 2023

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The conversion of ethane into value-added chemicals under ambient conditions has attracted much attention but the mechanisms remain not fully understood. Here we report a study on the reaction of ethane with thermalized Nb n + clusters based on a multiple-ion laminar flow tube reactor combined with a triple quadrupole mass spectrometer (MIFT-TQMS). It is found that ethane reacts with Nb n + clusters to form both products of dehydrogenation and methane-removal (oddcarbon products). Combined with density functional theory (DFT) calculations, we studied the reaction mechanisms of the CÀ C bond activation and CÀ H bond cleavage on the Nb n + clusters. It is unveiled that hydrogen atom transfer (HAT) initiates the reaction process, giving rise to the formation of NbÀ C bonds and an elongated CÀ C distance in the HNb n + CH 2 CH 3 motif. Subsequent reactions allow for CÀ C bond activation and a competitive HAT process which is associated with CH 4 removal or H 2 release, resulting in the production of the observed carbides.

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Catalytic performance of Pt3Ni cluster toward ethane activation

Cited by 2 publications

References 36 publications

Structural, electronic and catalytic properties of Ag_nSn_n(n= 2–14) clusters by density functional theory

Structural, electronic and catalytic properties of Ag_nSn_n(n= 2–14) clusters by density functional theory

Weak Interactions Initiate C−H and C−C Bond Dissociation of Ethane on Nb_n⁺ Clusters

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Catalytic performance of Pt3Ni cluster toward ethane activation

Cited by 2 publications

References 36 publications

Structural, electronic and catalytic properties of AgnSnn(n= 2–14) clusters by density functional theory

Structural, electronic and catalytic properties of AgnSnn(n= 2–14) clusters by density functional theory

Weak Interactions Initiate C−H and C−C Bond Dissociation of Ethane on Nbn+ Clusters

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Structural, electronic and catalytic properties of Ag_nSn_n(n= 2–14) clusters by density functional theory

Structural, electronic and catalytic properties of Ag_nSn_n(n= 2–14) clusters by density functional theory

Weak Interactions Initiate C−H and C−C Bond Dissociation of Ethane on Nb_n⁺ Clusters