The reaction mechanism and selectivity of acetylene hydrogenation over Ni–Ga intermetallic compound catalysts: a density functional theory study

2018 ◽  
Vol 47 (12) ◽  
pp. 4198-4208 ◽  
Author(s):  
De-Ming Rao ◽  
Shi-Tong Zhang ◽  
Chang-Ming Li ◽  
Yu-Di Chen ◽  
Min Pu ◽  
...  

A Ga-rich NiGa(111) surface significantly reduces the adsorption strength of acetylene and ethylene, and shows high selectivity to ethylene for acetylene semihydrogenation.

2019 ◽  
Vol 21 (3) ◽  
pp. 1384-1392 ◽  
Author(s):  
De-Ming Rao ◽  
Tao Sun ◽  
Yu-Sen Yang ◽  
Pan Yin ◽  
Min Pu ◽  
...  

A density functional theory study has been carried out to investigate the mechanism of acetylene hydrogenation on six surfaces of Ni–Sn IMCs, and the geometric effects towards ethylene selectivity was revealed.


2018 ◽  
Vol 8 (2) ◽  
pp. 521-533 ◽  
Author(s):  
Hong Ma ◽  
Yanyan Chen ◽  
Sen Wang ◽  
Zhihong Wei ◽  
Zhangfeng Qin ◽  
...  

For MTO over H-ITQ-13, the alkene cycle takes priority over the aromatic one, giving a high selectivity to propene.


Author(s):  
Houyu Zhu ◽  
Xin Li ◽  
Naiyou Shi ◽  
Xuefei Ding ◽  
Zehua Yu ◽  
...  

Ni/ZnO catalysts have been well recognized by industry and academia for exhibiting excellent desulfurization activities. However, intrinsic reaction mechanism on Ni active center is still obscure. Herein, we performed periodic...


RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34319-34326 ◽  
Author(s):  
Lianyang Zhang ◽  
Junhui Jiang ◽  
Wei Shi ◽  
Shengjie Xia ◽  
Zheming Ni ◽  
...  

The hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111) surface preferentially follows the direct route and fits best the Jackson reaction mechanism (mechanism B).


2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.


2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.


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