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Molecular Simulation Volume 46, 2020 - Issue 15
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Articles

A DFT study on the adsorption of SO2 on Alx-C2N (x = 1, 2) monolayer

Biao YangInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu, People’s Republic of ChinaView further author information
,
Zhiwei LiInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu, People’s Republic of ChinaORCID Iconhttps://orcid.org/0000-0002-8541-9737View further author information
ORCID Icon,
Rujing FanInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu, People’s Republic of ChinaView further author information
&
Jianyi MaInstitute of Atomic and Molecular Physics, Sichuan University, Chengdu, People’s Republic of ChinaCorrespondence[email protected]
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Pages 1147-1154 | Received 17 Feb 2020, Accepted 26 May 2020, Published online: 24 Aug 2020

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Caihua Yu, Kui Hu, Yujing Chen, Wengang Zhang, Yan Chen & Rong Chang. (2021) Compatibility and high temperature performance of recycled polyethylene modified asphalt using molecular simulations. Molecular Simulation 47:13, pages 1037-1049.
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Articles from other publishers (5)

Ernest C. Agwamba, Maxwell-Borjor A. Eba, Ibtehaj F. Alshdoukhi, Ali Shawabkeh, Ismail Hossain, Onyinye J. Ikenyirimba, Gideon E. Mathias, Tomsmith O. Unimuke, Adedapo S. Adeyinka & Hitler Louis. (2024) Molecular modeling of Si60 fullerene and Nb-doped Si60 fullerene nanomaterials for SO2, NO2 and CO2 gas sensing. Materials Science and Engineering: B 299, pages 117022.
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Wenhong Zeng, Xinlin Tang, Huiyuan Duan, Wenlong Guo & Xin Lian. (2023) Regulating catalytic activity of C2N for the CO oxidation by N2O via deposition of metallic elements: A density functional theory study. Materials Today Communications 36, pages 106629.
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Poonam Chalase, Swapnil Deshpande, Sandip Kumavat & Mrinalini Deshpande. (2023) Adsorption mechanism of different toxic gases onto pristine BNC 2 and Al-doped BNC 2 monolayers . Physical Chemistry Chemical Physics 25:26, pages 17337-17351.
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Yan Liu & Lifen Guo. (2022) Adsorption mechanisms of different toxic molecular gases on intrinsic C2N and Ti-C2N-V monolayer: a DFT study. Journal of Molecular Modeling 28:10.
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Daniel BahamonMalathe Khalil, Abderrezak Belabbes, Yasser AlwahediLourdes F. VegaKyriaki Polychronopoulou. (2021) A DFT study of the adsorption energy and electronic interactions of the SO 2 molecule on a CoP hydrotreating catalyst . RSC Advances 11:5, pages 2947-2957.
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