The barrier free splitting of O-H bond in H2O and CH3OH due to the synergetic effects of single atom (Cu1/Fe1) coordination change and ZnO(110) surface oxygen activation

2021 ◽  
pp. 151750
Author(s):  
Haisheng Li ◽  
Jelena Jelic ◽  
Felix Studt
Keyword(s):  
Oxygen Activation ◽  
Single Atom ◽  
Surface Oxygen ◽  
Synergetic Effects ◽  
Coordination Change ◽  
Barrier Free

Stabilizing the OOH* intermediate via pre-adsorbed surface oxygen of a single Ru atom-bimetallic alloy for ultralow overpotential oxygen generation

2020 ◽  
Vol 13 (12) ◽  
pp. 5152-5164
Author(s):  
Jinsun Lee ◽  
Ashwani Kumar ◽  
Taehun Yang ◽  
Xinghui Liu ◽  
Amol R Jadhav ◽  
...  
Keyword(s):  
Metal Alloy ◽  
Single Atom ◽  
Surface Oxygen ◽  
Oxygen Generation ◽  
Bimetallic Alloy ◽  
Low Overpotential

Achieving an ultra-low overpotential for oxygen generation over pre-adsorbed surface oxygen on a Ru single atom anchored metal alloy.

Surface oxygen activation on CeO<sub>2</sub> and its catalytic performances for oxidation reactions

2012 ◽  
Vol 42 (4) ◽  
pp. 433-445 ◽  
Author(s):  
XueQing GONG ◽  
Yun GUO ◽  
YanQin WANG ◽  
WangCheng ZHAN ◽  
YangLong GUO ◽  
...  
Keyword(s):  
Oxygen Activation ◽  
Surface Oxygen ◽  
Oxidation Reactions ◽  
Catalytic Performances

scholarly journals Towards stable single-atom catalysts: strong binding of atomically dispersed transition metals on the surface of nanostructured ceria

2016 ◽  
Vol 6 (18) ◽  
pp. 6806-6813 ◽  
Author(s):  
Alberto Figueroba ◽  
Gábor Kovács ◽  
Albert Bruix ◽  
Konstantin M. Neyman
Keyword(s):  
Transition Metals ◽  
Single Atom ◽  
Surface Oxygen ◽  
Strong Binding ◽  
Nanostructured Ceria

Surface oxygen sites on CeO2 nanostructures are able to bind atoms of various transition metals strong enough to prevent their sintering. This finding opens a knowledge-driven way to prepare stable single-atom catalysts with maximum metal efficiency.

CO oxidation over the polyoxometalate-supported single-atom catalysts M1/POM (Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3–): a computational study on the activation of surface oxygen species

2019 ◽  
Vol 48 (18) ◽  
pp. 6228-6235 ◽  
Author(s):  
Chun-Guang Liu ◽  
Li-Long Zhang ◽  
Xue-Mei Chen
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Catalytic Performance ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been carried out to explore the catalytic performance of a series of the M1/POM (M = Fe, Co, Mn, Ru, Rh, Os, Ir, and Pt; POM = [PW12O40]3−) single-atom catalysts for CO oxidation.

Surface oxygen vacancies promoted Pt redispersion to single-atom for enhanced photocatalytic hydrogen evolution

2021 ◽  
Author(s):  
Jinmeng Cai ◽  
Ang Cao ◽  
Zhenbin Wang ◽  
Siyu Lu ◽  
Zheng Jiang ◽  
...  
Keyword(s):  
Hydrogen Evolution ◽  
Oxygen Vacancies ◽  
Catalytic Properties ◽  
Spillover Effect ◽  
Hydrogen Spillover ◽  
Single Atom ◽  
Surface Oxygen ◽  
Photocatalytic Hydrogen Evolution ◽  
Metal Atoms

Isolating metal atoms on supports for catalysis has attracted great attention for researchers due to the unique catalytic properties. Here we show by utilizing the hydrogen spillover effect at high...

Calculations of NO reduction with CO over a Cu1/PMA single-atom catalyst: a study of surface oxygen species, active sites, and the reaction mechanism

2019 ◽  
Vol 21 (19) ◽  
pp. 9975-9986
Author(s):  
Chun-Guang Liu ◽  
Cong Sun ◽  
Meng-Xu Jiang ◽  
Li-Long Zhang ◽  
Mo-Jie Sun
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Sites ◽  
Density Functional ◽  
No Reduction ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Oxygen Species ◽  
Surface Oxygen ◽  
Functional Theory

Density functional theory calculations have been employed to probe the reaction mechanism of NO reduction with CO over a Cu1/PMA (PMA is the phosphomolybdate, Cs3PMo12O40) single-atom catalyst.

One-step construction of {001} facet-exposed BiOCl hybridized with Al2O3 for enhanced molecular oxygen activation

2016 ◽  
Vol 6 (22) ◽  
pp. 7985-7995 ◽  
Author(s):  
Fa-tang Li ◽  
Yi-lei Li ◽  
Mei-juan Chai ◽  
Bo Li ◽  
Ying-juan Hao ◽  
...  
Keyword(s):  
Combustion Synthesis ◽  
Molecular Oxygen ◽  
Conduction Band ◽  
Oxygen Vacancies ◽  
Oxygen Activation ◽  
Surface Oxygen ◽  
Excellent Performance ◽  
Band Position ◽  
One Step

The conduction band position of defective Al2O3 obtained via a combustion synthesis is proposed and the in situ as-prepared heterojunctions containing Al2O3 and {001} facet-exposed BiOCl with surface oxygen vacancies exhibit excellent performance for molecular oxygen activation.

Refining the band structure of BiOBr nanosheets through synergetic effect of VO43 ions replacement and oxygen vacancies for promoted visible-light-driven photocatalysis

CrystEngComm ◽  
2021 ◽  
Author(s):  
Lulu Wang ◽  
Changming Zhao ◽  
Zhengrong Xiang ◽  
Yi Zhang ◽  
Nan Ma ◽  
...  
Keyword(s):  
Band Structure ◽  
Visible Light ◽  
Oxygen Vacancies ◽  
Synergetic Effect ◽  
Surface Oxygen ◽  
Synergetic Effects ◽  
Visible Light Driven

Normally, the band structure of photocatalyst could be tuned by the surface oxygen vacancies or elements doping, while employing the synergetic effects of surface oxygen vacancies and oxyacid groups replacements...

scholarly journals Adjacent single-atom irons boosting molecular oxygen activation on MnO2

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Huayu Gu ◽  
Xiao Liu ◽  
Xiufan Liu ◽  
Cancan Ling ◽  
Kai Wei ◽  
...  
Keyword(s):  
Molecular Oxygen ◽  
Transition Metal Oxides ◽  
Active Sites ◽  
Oxygen Activation ◽  
Single Atom ◽  
Intermediate Species ◽  
Surface Oxygen Vacancy ◽  
Activation Mechanisms ◽  
Active Intermediate ◽  
Fe Sites

AbstractEfficient molecular oxygen activation is crucial for catalytic oxidation reaction, but highly depends on the construction of active sites. In this study, we demonstrate that dual adjacent Fe atoms anchored on MnO2 can assemble into a diatomic site, also called as MnO2-hosted Fe dimer, which activates molecular oxygen to form an active intermediate species Fe(O = O)Fe for highly efficient CO oxidation. These adjacent single-atom Fe sites exhibit a stronger O2 activation performance than the conventional surface oxygen vacancy activation sites. This work sheds light on molecular oxygen activation mechanisms of transition metal oxides and provides an efficient pathway to activate molecular oxygen by constructing new active sites through single atom technology.

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