Novel nitrogen-doped Au-embedded graphene single-atom catalysts for acetylene hydrochlorination: A density functional theory study

2018 ◽  
Vol 1130 ◽  
pp. 83-89 ◽  
Author(s):  
Wanqi Gong ◽  
Fei Zhao ◽  
Lihua Kang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
Nitrogen Doped

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.

The synergetic effect of aqua ligand and metal site on performance of single-atom catalysts in H2O2 synthesis: a Density Functional Theory Study

2022 ◽  
Author(s):  
Xin-Chen Zhu ◽  
Wei Zhang ◽  
Qian Xia ◽  
Anfu Hu ◽  
Jian Jiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Rational Design ◽  
Synergetic Effect ◽  
Density Functional Theory Calculations ◽  
Single Atom ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Metal Site ◽  
Coordination Field

To study the effect of coordination field on catalytic property is critical for rational design of outstanding electrocatalyst for H2O2 synthesis. Herein, via density functional theory calculations, we built an...

Neutral Aun (n = 3–10) clusters catalyze acetylene hydrochlorination: a density functional theory study

RSC Advances ◽  
2014 ◽  
Vol 4 (72) ◽  
pp. 38466-38473 ◽  
Author(s):  
Yang Wang ◽  
Mingyuan Zhu ◽  
Lihua Kang ◽  
Bin Dai
Keyword(s):  
Density Functional Theory ◽  
Vinyl Chloride ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acetylene Hydrochlorination

The mechanisms of acetylene hydrochlorination to vinyl chloride catalyzed by neutral Au3–10 clusters were systematically investigated using density functional theory with the B3LYP/LANL2DZ function.

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