Single-metal-atom catalysts supported on graphdiyne catalyze CO oxidation

2021 ◽  
Author(s):  
Chunyan Sun ◽  
Simin Huang ◽  
Mengru Huang ◽  
Xiangrui Zhang ◽  
Shusheng Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Van Der Waals ◽  
Single Atom ◽  
Oxidation Activity ◽  
Functional Theory

CO oxidation by four M@GDY single-atom catalysts (M = Pt, Rh, Cu, and Ni) is studied by van der Waals density functional theory. The non-noble Cu@GDY exhibits a CO oxidation activity comparable to the noble Rh@GDY and Pt@GDY, while Ni@GDY does not.

Pd1/BN as a promising single atom catalyst of CO oxidation: a dispersion-corrected density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (103) ◽  
pp. 84381-84388 ◽  
Author(s):  
Zhansheng Lu ◽  
Peng Lv ◽  
Jie Xue ◽  
Huanhuan Wang ◽  
Yizhe Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Co Oxidation ◽  
Metal Atom ◽  
Density Functional ◽  
Single Atom ◽  
Two Dimensional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Two Dimensional Materials

Single metal atom catalysts exhibit extraordinary activity in a large number of reactions, and some two-dimensional materials (such as graphene and h-BN) are found to be prominent supports to stabilize single metal atoms.

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.

The Pivotal Alkyne Group in the Mutual Size-Conversion of Au9 with Au10 Nanoclusters

2021 ◽  
Author(s):  
Xiaohang Wu ◽  
Ying Lv ◽  
Yuyuan Bai ◽  
Haizhu Yu ◽  
Manzhou Zhu
Keyword(s):  
Density Functional Theory ◽  
Theoretical Model ◽  
Dft Calculations ◽  
Density Functional ◽  
Single Atom ◽  
Functional Theory

Herein, density functional theory (DFT) calculations were performed to elucidate the mechanism of the reversible single atom size conversion between [Au10(DMPP)4(C6H11C≡C)]3+ and [Au9(DMPP)4]3+ (DMPP is 2,2’-bis-(dimethylphosphino)-1,1’-biphenyl, the simplified, theoretical model...

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