A DFT study of graphene-FeNx (x = 4, 3, 2, 1) catalysts for acetylene hydrochlorination

Zhou, Xuening; Kang, Lihua

doi:10.1016/j.colsurfa.2021.126495

Cited by 13 publications

(6 citation statements)

References 43 publications

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“…Considering the price and abundance of the metal resources, more alternative single-atom catalysts based on cheaper metals have recently been reported. Through DFT modeling, Zhou and Kang 40 studied the acetylene hydrochlorination on single-atom FeN x (x = 1−4, pyridinic-N sites). The calculations showed that all the catalysts adsorbed acetylene first and HCl later to form a coadsorption structure, and FeN 4 was the most favorable site with the lowest energy barrier of 16.8 kcal mol −1 related to the desorption of VCM.…”

Section: Iron-based Catalystsmentioning

confidence: 99%

“…Meanwhile, more extensive exploration of other replacing catalysts only came into the spotlight after 2013. Among the various active metals including Ru, − Cu, − Pd, − Pt, ,, Ag, , and Fe, − Ru and Cu have received more attention probably owing to the balanced activity and price. Albeit the earlier works on these metals being mainly focused on particle catalysts, more and more recent studies point to the great potential of single-atom catalysts ,,− ,− ,,,− in acetylene hydrochlorination, rivaling the performance of the well-recognized gold counterparts and thus signifying a bright future for a mercury-free technology for PVC manufacture.…”

Section: Introductionmentioning

confidence: 99%

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Advances in Single-Atom-Catalyzed Acetylene Hydrochlorination

Chen,

Wang,

Zhao

et al. 2024

ACS Catal.

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The growing demand for polyvinyl chloride (PVC) calls for a cleaner technology for its production. Nonetheless, acetylene hydrochlorination, an industrially relevant technology for the manufacture of vinyl chloride monomer of PVC, is hampered by the use of toxic and volatile mercury chloride catalysts that pose severe threads to human health and the environments. This stimulated numerous research studies in the past decades on hunting alternative candidates to replace the mercury catalysts. Among the large numbers of catalyst families, distinct single-atom metal catalysts have been predicted or demonstrated as promising catalytic systems in the hydrochlorination chemistry, thus stimulating a wave in the broader explorations of this distinctive catalyst group in the last five years. In this Review, we summarize the recent advances of singleatom catalysts in acetylene hydrochlorination with the focus on their synthesis methods, catalytic performance, and reaction mechanism. The catalyst categories include single metal atoms of Au, Pt, Pd, Ru, Cu, and Fe and diatomic systems. Perspectives on the challenges and directions for future development regarding the innovation of synthetic strategies, recognition of performance descriptors, and developments of on-site characterization techniques are provided.

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Section: Iron-based Catalystsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Advances in Single-Atom-Catalyzed Acetylene Hydrochlorination

Chen,

Wang,

Zhao

et al. 2024

ACS Catal.

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show abstract

“…Meanwhile, more extensive exploration of other replacing catalysts only came into the spotlight after 2013. Among the various active metals including Ru, [10][11][12][13][14][15][16][17][18][19][20][21][22] Cu, [23][24][25][26][27][28][29][30][31][32] Pd, [33][34][35] Pt, [34,36,37] Ag, [38,39] and Fe, [40][41][42] Ru and Cu have received more attentions probably owing to the balanced activity and price. Albeit the earlier works on these metals are mainly focused on particle catalysts, more and more recent studies point to the great potentials of singleatom catalysts [16, 17, 19-22, 28-32, 36, 37, 40-42] in acetylene hydrochlorination, rivaling the performance of the well-recognized gold counterparts and thus signifying a bright future for a mercury-free technology for PVC manufacture.…”

Section: Chronology Of Acetylene Hydrochlorination Catalystsmentioning

confidence: 99%

“…Considering the price and abundance of the metal resources, more alternative single-atom catalysts based on cheaper metals have recently been reported. Through DFT modeling, Zhou and Kand [40] studied the acetylene hydrochlorination on single-atom FeN x (x = 1-4, pyridinic-N sites). The calculations showed that all the catalysts adsorbed acetylene first and HCl later to form a co-adsorption structure, and FeN 4 was the most favorable site with the lowest energy barrier of 16.8 kcal mol -1 related to the desorption of VCM.…”

Section: Iron-based Catalystsmentioning

confidence: 99%

Advances in Single-Atom-Catalyzed Acetylene Hydrochlorination

Chen,

Wang,

Zhao

et al. 2024

Preprint

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The growing demand of PVC calls for a more sustainable technology for its production. Nonetheless, acetylene hydrochlorination, an industrially relevant technology for the manufacture of vinyl chloride monomer of PVC, is hampered by the use of toxic and volatile mercury chloride catalysts that poses severe threads to human health and the environments. This stimulates numerous researches in the past decades on hunting alternative candidates to replace the mercury catalysts. Among the large numbers of catalyst fami-lies, distinct single-atom metal catalysts have been predicted or demonstrated as promising catalytic systems in the hydrochlorina-tion chemistry, thus stimulating a new wave in the broader explorations of this distinctive catalyst groups in the last five years. In this Review, we summarize the recent advances of single-atom catalysts in acetylene hydrochlorination with the focus on their syn-thesis methods, catalytic performance, and reaction mechanism. The catalyst categories include single metal atoms of Au, Pt, Pd, Ru, Cu, and Fe, and diatomic systems. Perspectives on the challenges and directions for future development regarding the innovation of synthetic strategy, recognition of performance descriptors, and developments of on-site characterization techniques are provided.

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“…If graphene is employed directly as a catalyst, its activity is poor. In particular, the use of heteroatoms or metal atoms doping on graphene has been investigated, and electrocatalysts with M-N x as active centers have recently been reported [ 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 ]. We discovered that the graphene catalysts modified using the above approaches promoted the reactions.…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory Study on NiNx (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene

Hou

Kang

2022

Molecules

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In this study, using the application of density functional theory, the mechanism of graphene-NiNx (x = 1, 2, 3, 4) series non-noble metal catalysts in acetylene hydrogenation was examined under the B3LYP/6-31G** approach. With the DFT-D3 density functional dispersion correction, the effective core pseudopotential basis set of LANL2DZ was applied to metallic Ni atoms. The reaction energy barriers of NiNx catalysts are different from the co-adsorption structure during the catalytic hydrogenation of graphene-NiNx (x = 1, 2, 3, 4). The calculated results showed that the energy barrier and selectivity of graphene-NiN4 for ethylene production were 25.24 kcal/mol and 26.35 kcal/mol, respectively. The low energy barrier and high activity characteristics showed excellent catalytic performance of the catalyst. Therefore, graphene-NiN4 provides an idea for the direction of catalytic hydrogenation.

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A DFT study of graphene-FeNx (x = 4, 3, 2, 1) catalysts for acetylene hydrochlorination

Cited by 13 publications

References 43 publications

Advances in Single-Atom-Catalyzed Acetylene Hydrochlorination

Advances in Single-Atom-Catalyzed Acetylene Hydrochlorination

Advances in Single-Atom-Catalyzed Acetylene Hydrochlorination

Density Functional Theory Study on NiNx (x = 1, 2, 3, 4) Catalytic Hydrogenation of Acetylene

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