Theoretical study of the electrochemical reduction of CO2 on cerium dioxide supported palladium single atoms and nanoparticles

2021 ◽  
Author(s):  
Yan nv Guo ◽  
haiyan zhu ◽  
He Zhao ◽  
Qinfu Zhao ◽  
Caihua Zhou ◽  
...  
Keyword(s):  
Electrochemical Reduction ◽  
Cerium Dioxide ◽  
Theoretical Study ◽  
Catalytic Performance ◽  
Single Atom ◽  
Pd Nanoparticle ◽  
Single Atoms ◽  
Nanoparticle Clusters ◽  
Supported Palladium ◽  
Reduction Of Co2

Pd/CeO2 catalysts show superior catalytic performance owing to their optimal cycling activity and stability. In this study, single-atom Pd and eight-atoms Pd nanoparticle clusters were supported on the surface of...

Electrochemical reduction of CO2 on graphene supported transition metals – towards single atom catalysts

2017 ◽  
Vol 19 (18) ◽  
pp. 11436-11446 ◽  
Author(s):  
Haiying He ◽  
Yesukhei Jagvaral
Keyword(s):  
Transition Metals ◽  
Electrochemical Reduction ◽  
Single Atom ◽  
Single Atoms ◽  
Computational Screening ◽  
Reduction Of Co2

Graphene supported single atoms show improved reactivity towards electrochemical CO2 reduction with the best candidates identified for producing CH4 by computational screening.

scholarly journals Unraveling the coordination structure-performance relationship in Pt1/Fe2O3 single-atom catalyst

2019 ◽  
Vol 10 (1) ◽  
Author(s):  
Yujing Ren ◽  
Yan Tang ◽  
Leilei Zhang ◽  
Xiaoyan Liu ◽  
Lin Li ◽  
...  
Keyword(s):  
Coordination Chemistry ◽  
Homogeneous Catalysis ◽  
Catalytic Performance ◽  
Inert Atmosphere ◽  
Single Atom ◽  
Unique Role ◽  
Local Coordination ◽  
Single Atoms ◽  
Heterogeneous And Homogeneous Catalysis

Abstract Heterogeneous single-atom catalyst (SAC) opens a unique entry to establishing structure–performance relationship at the molecular level similar to that in homogeneous catalysis. The challenge lies in manipulating the coordination chemistry of single atoms without changing single-atom dispersion. Here, we develop an efficient synthetic method for SACs by using ethanediamine to chelate Pt cations and then removing the ethanediamine by a rapid thermal treatment (RTT) in inert atmosphere. The coordination chemistry of Pt single atoms on a Fe2O3 support is finely tuned by merely adjusting the RTT temperature. With the decrease in Pt-O coordination number, the oxidation state of Pt decreases, and consequently the hydrogenation activity increases to a record level without loss of chemoselectivity. The tunability of the local coordination chemistry, oxidation states of the metal, and the catalytic performance of single atoms reveals the unique role of SACs as a bridge between heterogeneous and homogeneous catalysis.

scholarly journals Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study

2019 ◽  
Vol 21 (6) ◽  
pp. 3024-3032 ◽  
Author(s):  
Yanan Zhou ◽  
Guoping Gao ◽  
Yan Li ◽  
Wei Chu ◽  
Lin-Wang Wang
Keyword(s):  
Free Energy ◽  
Theoretical Study ◽  
Hydrogen Adsorption ◽  
Catalytic Performance ◽  
High Catalytic Activity ◽  
Active Centers ◽  
Nitrogen Doped ◽  
Single Atoms ◽  
Adsorption Free Energy ◽  
Excellent Catalytic Performance

A triple-coordinated Co exhibits high catalytic activity toward HER with a calculated hydrogen adsorption free energy of −0.01 eV, and a quadruple-coordinated Co shows excellent catalytic performance toward OER with a low computed overpotential of −0.39 V.

scholarly journals Tuning the coordination number of Fe single atoms for the efficient reduction of CO2

2020 ◽  
Vol 22 (21) ◽  
pp. 7529-7536
Author(s):  
Huihuang Chen ◽  
Xu Guo ◽  
Xiangdong Kong ◽  
Yulin Xing ◽  
Yan Liu ◽  
...  
Keyword(s):  
Coordination Number ◽  
Single Atom ◽  
Single Atoms ◽  
Electrocatalytic Performance ◽  
Efficient Reduction ◽  
Co Conversion ◽  
Reduction Of Co2

The coordination number of Fe single-atom catalysts (Fe–N5/Fe–N6) significantly affects the electrocatalytic performance during CO2-to-CO conversion.

Electrochemical reduction of CO2 by single atom catalyst TM–TCNQ monolayers

2019 ◽  
Vol 7 (8) ◽  
pp. 3805-3814 ◽  
Author(s):  
Jin-Hang Liu ◽  
Li-Ming Yang ◽  
Eric Ganz
Keyword(s):  
Electrochemical Reduction ◽  
Reaction Mechanisms ◽  
Single Atom ◽  
Two Dimensional ◽  
Highly Efficient ◽  
Reduction Of Co2

Eight novel two-dimensional TM–TCNQ (TM = V–Zn) monolayers as highly efficient and selective electrocatalysts for CO2 reduction have been systematically studied and the underlying detailed reaction mechanisms have been revealed.

scholarly journals Porous Materials Confining Single Atoms for Catalysis

2021 ◽  
Vol 9 ◽  
Author(s):  
Tao Zhu ◽  
Yiwei Han ◽  
Shuai Liu ◽  
Bo Yuan ◽  
Yatao Liu ◽  
...  
Keyword(s):  
Porous Material ◽  
Porous Materials ◽  
Shape Selectivity ◽  
Catalytic Performance ◽  
High Specific Surface Area ◽  
Single Atom ◽  
Research Progress ◽  
Porous Support ◽  
Support Materials ◽  
Single Atoms

In recent years, single-atom catalysts (SACs) have received extensive attention due to their unique structure and excellent performance. Currently, a variety of porous materials are used as confined single-atom catalysts, such as zeolites, metal-organic frameworks (MOFs), or carbon nitride (CN). The support plays a key role in determining the coordination structure of the catalytic metal center and its catalytic performance. For example, the strong interaction between the metal and the carrier induces the charge transfer between the metal and the carrier, and ultimately affects the catalytic behavior of the single-atom catalyst. Porous materials have unique chemical and physical properties including high specific surface area, adjustable acidity and shape selectivity (such as zeolites), and are rational support materials for confined single atoms, which arouse research interest in this field. This review surveys the latest research progress of confined single-atom catalysts for porous materials, which mainly include zeolites, CN and MOFs. The preparation methods, characterizations, application fields, and the interaction between metal atoms and porous support materials of porous material confined single-atom catalysts are discussed. And we prospect for the application prospects and challenges of porous material confined single-atom catalysts.

scholarly journals Mo–Bi Bimetallic Chalcogenide Nanoparticles Supported on CNTs for the Efficient Electrochemical Reduction of CO2 to Methanol

Coatings ◽  
2020 ◽  
Vol 10 (12) ◽  
pp. 1142
Author(s):  
Chen Chi ◽  
Donghong Duan ◽  
Zhonglin Zhang ◽  
Guoqiang Wei ◽  
Yu Li ◽  
...  
Keyword(s):  
Electrochemical Reduction ◽  
Average Particle Size ◽  
Reference Electrode ◽  
Catalytic Performance ◽  
Industrial Applications ◽  
Saturated Calomel Reference Electrode ◽  
Average Particle ◽  
One Pot ◽  
Faradaic Efficiency ◽  
Reduction Of Co2

The electrochemical reduction of CO2 to methanol is a promising strategy, which currently suffers from the poor catalytic activity, selectivity, and stability of the electrode. Here, we report a simple one-pot hydrothermal strategy to fabricate Mo–Bi BMC@CNT nanocomposites, in which Mo–Bi bimetallic chalcogenide nanoparticles were in-situ decorated on carbon nanotubes. The Mo–Bi BMC nanoparticles with an average particle size of 12 nm were uniformly supported on the surface of CNTs without aggregation into larger clusters. The Mo–Bi BMC@CNT nanocomposites exhibited a relatively good catalytic performance for the electrochemical reduction of CO2 to methanol in a 60 wt.% 1-ethyl-3-methylimidazolium tetrafluoroborate aqueous electrolyte. Among them, the Mo–Bi BMC@CNT-15% nanocomposite showed the highest Faradaic efficiency of 81% for methanol at −0.3 V vs. a saturated calomel reference electrode (SCE) and a stable current density is 5.6 mA cm−2 after a run time of 12 h. The excellent catalytic properties are likely attributed to its nanostructure and fast electron transfer. These derive from the synergistic effect of Mo–Bi and the high conductivity of CNTs. This work opens a way to provide an efficient catalytic system for the electroreduction of CO2 to methanol in industrial applications.

A Co–N4 moiety embedded into graphene as an efficient single-atom-catalyst for NO electrochemical reduction: a computational study

2018 ◽  
Vol 6 (17) ◽  
pp. 7547-7556 ◽  
Author(s):  
Zhongxu Wang ◽  
Jingxiang Zhao ◽  
Jingyang Wang ◽  
Carlos R. Cabrera ◽  
Zhongfang Chen
Keyword(s):  
Electrochemical Reduction ◽  
Computational Study ◽  
Catalytic Performance ◽  
Single Atom ◽  
Onset Potential

Co–N4-embedded graphene exhibits superior catalytic performance for NO electrochemical reduction with a lower onset potential than that of Pt-based catalyst.

scholarly journals Hydroxyl improving the activity, selectivity and stability of supported Ni single atoms for selective semi-hydrogenation

2021 ◽  
Author(s):  
Minzhen Jian ◽  
Jin-Xun Liu ◽  
Wei-Xue Li
Keyword(s):  
Catalytic Performance ◽  
Single Atom ◽  
Hydroxyl Group ◽  
Single Atoms ◽  
Supported Ni

Hydroxyl group can stabilize significantly Ni single atom by forming Ni1(OH)2 complexes on anatase TiO2(101), which displays high catalytic performance in acetylene semi-hydrogenation.

Tailoring catalytic performance of single platinum anchored on graphene by vacancy engineering for propane dehydrogenation: a theoretical study

2021 ◽  
Author(s):  
Ziwei Zhai ◽  
Bofeng Zhang ◽  
Li Wang ◽  
XiangWen Zhang ◽  
Guozhu Liu
Keyword(s):  
Theoretical Study ◽  
Catalytic Performance ◽  
Propane Dehydrogenation ◽  
Single Atom ◽  
Maximum Utilization

Propane dehydrogenation (PDH) is an effective approach to produce propylene. Downsizing the Pt species to single atom catalysts (SACs) has become a hotspot, owing to the maximum utilization and excellent...

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