Acid properties of Ni-modified ZSM-12: A first-principles study

FENG Gang; XIAO Qi; WANG Da-shan; ZHOU Jian; LU Zhang-hui; ZHANG Rong-bin

Volume 48 Issue 6

Jun. 2020

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Article Navigation > Journal of Fuel Chemistry and Technology > 2020 > 48(6): 704-712

FENG Gang, XIAO Qi, WANG Da-shan, ZHOU Jian, LU Zhang-hui, ZHANG Rong-bin. Acid properties of Ni-modified ZSM-12: A first-principles study[J]. Journal of Fuel Chemistry and Technology, 2020, 48(6): 704-712.

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FENG Gang, XIAO Qi, WANG Da-shan, ZHOU Jian, LU Zhang-hui, ZHANG Rong-bin. Acid properties of Ni-modified ZSM-12: A first-principles study[J]. Journal of Fuel Chemistry and Technology, 2020, 48(6): 704-712.

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Acid properties of Ni-modified ZSM-12: A first-principles study

1.
Key Laboratory of Jiangxi Province for Environment and Energy Catalysis, Institute of Applied Chemistry, College of Chemistry, Nanchang University, Nanchang 330031, China
2.
Shanghai Research Institute of Petrochemical Technology SINOPEC, Shanghai 201208, China
3.
Institute of Advanced Materials(IAM), College of Chemistry and Chemical Engineering, Jiangxi Normal University, Nanchang 330022, China

Funds:

the National Natural Science Foundation of China 21875096

the National Natural Science Foundation of China 21763018

the National Natural Science Foundation of China 21673270

the Natural Science Foundation of Jiangxi Province 20181BAB203016

the Natural Science Foundation of Jiangxi Province 20181BCD40004

More Information

Corresponding author: FENG Gang, E-mail: fenggang@ncu.edu.cn; ZHANG Rong-bin, rbzhang@ncu.edu.cn
Received Date: 2020-03-03
Rev Recd Date: 2020-05-12

Available Online: 2021-01-23

Publish Date: 2020-06-10

Abstract

Abstract

The catalytic performance of zeolites in industry can often be enhanced by modification with transition metals and Ni is one of the most widely used transition metals for the hydrogenation and dehydrogenation catalysts. In this work, the structure and acid properties of Ni-modified HAl-ZSM-12 zeolites were investigated by the dispersion corrected periodic density functional theory. The results indicate that single Ni atoms can reduce the H atoms in the zeolites into H₂ molecule, whereas the Ni clusters like Ni₂ cannot. The quantity of Brønsted acid sites may decrease after the modification with single Ni atoms; the Ni atoms in the zeolites are oxidized and work as strong Lewis acid sites, which may weaken the Lewis acidity of Al³⁺. After modification with Ni, the Ni-modified ZSM-12 displays greater ability to adsorb hydrogen molecules. The adsorbed hydrogen molecules are dissociated to negatively charged H atoms, which do not function as Brønsted acid sites. Due to the transfer of electron from the Ni atoms to the pre-adsorbed H atoms, as revealed by the adsorption energy of NH₃, the pre-adsorption of hydrogen on the Ni-modified ZSM-12 zeolites can enhance the Lewis acidity.
- Ni,
- ZSM-12 zeolite,
- acidity,
- density functional theory,
- adsorption energy,
- hydrogen

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References(48)

References

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