C2H2 Semi-Hydrogenation on the Metal M (M=Cu, Ag, Au) Alloyed Single-Atom Pd Catalysts: Effects of Pd Coordination Number and Environment on the Catalytic Performance

2021 ◽  
pp. 116786
Author(s):  
Yamin Qi ◽  
Baojun Wang ◽  
Maohong Fan ◽  
Debao Li ◽  
Riguang Zhang
Keyword(s):  
Coordination Number ◽  
Catalytic Performance ◽  
Single Atom ◽  
Pd Catalysts

scholarly journals Regulating coordination number in atomically dispersed Pt species on defect-rich graphene for n-butane dehydrogenation reaction

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Xiaowen Chen ◽  
Mi Peng ◽  
Xiangbin Cai ◽  
Yunlei Chen ◽  
Zhimin Jia ◽  
...  
Keyword(s):  
Coordination Number ◽  
Density Functional ◽  
Activation Barrier ◽  
Density Functional Theory Calculation ◽  
Catalytic Performance ◽  
Atomic Level ◽  
Metal Nanoparticle ◽  
Single Atom ◽  
Nano Structure ◽  
Theory Calculation

AbstractMetal nanoparticle (NP), cluster and isolated metal atom (or single atom, SA) exhibit different catalytic performance in heterogeneous catalysis originating from their distinct nanostructures. To maximize atom efficiency and boost activity for catalysis, the construction of structure–performance relationship provides an effective way at the atomic level. Here, we successfully fabricate fully exposed Pt3 clusters on the defective nanodiamond@graphene (ND@G) by the assistance of atomically dispersed Sn promoters, and correlated the n-butane direct dehydrogenation (DDH) activity with the average coordination number (CN) of Pt-Pt bond in Pt NP, Pt3 cluster and Pt SA for fundamentally understanding structure (especially the sub-nano structure) effects on n-butane DDH reaction at the atomic level. The as-prepared fully exposed Pt3 cluster catalyst shows higher conversion (35.4%) and remarkable alkene selectivity (99.0%) for n-butane direct DDH reaction at 450 °C, compared to typical Pt NP and Pt SA catalysts supported on ND@G. Density functional theory calculation (DFT) reveal that the fully exposed Pt3 clusters possess favorable dehydrogenation activation barrier of n-butane and reasonable desorption barrier of butene in the DDH reaction.

Conflicting Roles of Coordination Number on Catalytic Performance of Single-Atom Pt Catalysts

ACS Catalysis ◽  
2021 ◽  
pp. 5586-5592
Author(s):  
Dahong Huang ◽  
Ning He ◽  
Qianhong Zhu ◽  
Chiheng Chu ◽  
Seunghyun Weon ◽  
...  
Keyword(s):  
Coordination Number ◽  
Catalytic Performance ◽  
Single Atom ◽  
Pt Catalysts

scholarly journals Shifting the scaling relations of single-atom catalysts for facile methane activation by tuning the coordination number

2021 ◽  
Author(s):  
Changhyeok Choi ◽  
Sungho Yoon ◽  
Yousung Jung
Keyword(s):  
Transition State ◽  
Coordination Number ◽  
Active Sites ◽  
Methane Activation ◽  
Single Atom ◽  
Scaling Relations ◽  
Scaling Relationship ◽  
Relationship Of

The scaling relationship of methane activation via a radical-like transition state shifts toward a more reactive region with decreasing coordination number of the active sites.

scholarly journals Highly dispersed Pt atoms and clusters on hydroxylated indium tin oxide: A view from first-principles calculations

2021 ◽  
Author(s):  
Simran Kumari ◽  
Philippe Sautet
Keyword(s):  
Heterogeneous Catalysis ◽  
Metal Atom ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
First Principles ◽  
Catalytic Performance ◽  
Small Cluster ◽  
Single Atom ◽  
First Principles Calculations ◽  
Highly Dispersed

Supported single-atom and small cluster catalysts have become highly popular in heterogeneous catalysis. These catalysts can maximize the metal atom utilization while still showcasing superior catalytic performance. One of the...

Tuning the catalytic performance for the semi-hydrogenation of alkynols by selectively poisoning the active sites of Pd catalysts

2019 ◽  
Vol 21 (15) ◽  
pp. 4143-4151 ◽  
Author(s):  
Shanjun Mao ◽  
Bowen Zhao ◽  
Zhe Wang ◽  
Yutong Gong ◽  
Guofeng Lü ◽  
...  
Keyword(s):  
Active Sites ◽  
Catalytic Performance ◽  
Pd Catalysts ◽  
Fine Chemical

Semi-hydrogenation of alkynols to alkenols with Pd-based catalysts is of great significance in fine chemical industries.

Single-atom Pd catalysts as oxidase mimics with maximum atom utilization for colorimetric analysis

Nano Research ◽  
2022 ◽  
Author(s):  
Zhe Li ◽  
Fangning Liu ◽  
Yuanyuan Jiang ◽  
Pengjuan Ni ◽  
Chenghui Zhang ◽  
...  
Keyword(s):  
Single Atom ◽  
Colorimetric Analysis ◽  
Pd Catalysts

scholarly journals Stability of heterogeneous single-atom catalysts: a scaling law mapping thermodynamics to kinetics

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Ya-Qiong Su ◽  
Long Zhang ◽  
Yifan Wang ◽  
Jin-Xun Liu ◽  
Valery Muravev ◽  
...  
Keyword(s):  
Metal Atom ◽  
Density Functional ◽  
Activation Barrier ◽  
Scaling Law ◽  
Precious Metals ◽  
Catalytic Performance ◽  
Single Atom ◽  
Atom Diffusion ◽  
Computational Screening ◽  
Metal Support

Abstract Heterogeneous single-atom catalysts (SACs) hold the promise of combining high catalytic performance with maximum utilization of often precious metals. We extend the current thermodynamic view of SAC stability in terms of the binding energy (Ebind) of single-metal atoms on a support to a kinetic (transport) one by considering the activation barrier for metal atom diffusion. A rapid computational screening approach allows predicting diffusion barriers for metal–support pairs based on Ebind of a metal atom to the support and the cohesive energy of the bulk metal (Ec). Metal–support combinations relevant to contemporary catalysis are explored by density functional theory. Assisted by machine-learning methods, we find that the diffusion activation barrier correlates with (Ebind)2/Ec in the physical descriptor space. This diffusion scaling-law provides a simple model for screening thermodynamics to kinetics of metal adatom on a support.

scholarly journals Platinum–copper single atom alloy catalysts with high performance towards glycerol hydrogenolysis

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Xi Zhang ◽  
Guoqing Cui ◽  
Haisong Feng ◽  
Lifang Chen ◽  
Hui Wang ◽  
...  
Keyword(s):  
Active Sites ◽  
High Performance ◽  
Reaction Pathway ◽  
Theoretical Calculations ◽  
Experimental Studies ◽  
Value Added ◽  
Catalytic Performance ◽  
Single Atom ◽  
Glycerol Hydrogenolysis ◽  
Single Atom Alloy

AbstractSelective hydrogenolysis of biomass-derived glycerol to propanediol is an important reaction to produce high value-added chemicals but remains a big challenge. Herein we report a PtCu single atom alloy (SAA) catalyst with single Pt atom dispersed on Cu nanoclusters, which exhibits dramatically boosted catalytic performance (yield: 98.8%) towards glycerol hydrogenolysis to 1,2-propanediol. Remarkably, the turnover frequency reaches up to 2.6 × 103 molglycerol·molPtCu–SAA−1·h−1, which is to our knowledge the largest value among reported heterogeneous metal catalysts. Both in situ experimental studies and theoretical calculations verify interface sites of PtCu–SAA serve as intrinsic active sites, in which the single Pt atom facilitates the breakage of central C–H bond whilst the terminal C–O bond undergoes dissociation adsorption on adjacent Cu atom. This interfacial synergistic catalysis based on PtCu–SAA changes the reaction pathway with a decreased activation energy, which can be extended to other noble metal alloy systems.

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