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Author

Yaojie Wang

Bio: Yaojie Wang is an academic researcher. The author has contributed to research in topics: Electron density & Adsorption. The author has an hindex of 1, co-authored 2 publications receiving 4 citations.
Topics: Electron density, Adsorption, Charge density, Band gap, Direct and indirect band gaps
Papers
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Journal Article•DOI•
Adsorption of NH3 and NO2 molecules on the carbon doped C3N monolayer: A first principles study

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Yuping Lv, Yaojie Wang, Haiming Zhang, Chunfeng Dai1•
Zhejiang University1
01 Jan 2021-Computational and Theoretical Chemistry
TL;DR: In this paper, the optimized structures and electronic properties of novel C3N monolayers doped with carbon atoms at the central hexagon site were investigated, and the total electron density profiles showed the distribution of charge densities over the whole domain doped nanostructures.

10 citations

Journal Article•DOI•
Improving the gas sensing performance of MoS2 nanosheets through silver adsorption: A theoretical study

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Yuping Lv, Yaojie Wang, Haiming Zhang, Xiaohui Lu1•
Hohai University1
01 Jan 2021-Computational and Theoretical Chemistry
TL;DR: In this paper, the electronic and structural properties of MoS2 monolayers adsorbed with Ag noble metals have been studied by using first-principle calculations, and the results suggest that the adsorption of Ag atoms gives rise to the stable configurations with relaxed structure.

5 citations

Cited by
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Journal Article•DOI•
Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer

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Asadollah Bafekry1, Asadollah Bafekry2, M. Faraji3, Mohamed M. Fadlallah4, Ali Abdolahzadeh Ziabari5, A. Bagheri Khatibani5, Seyed Amir Hossein Feghhi2, M. Ghergherehchi6, Daniela Gogova •
University of Antwerp1, Shahid Beheshti University2, TOBB University of Economics and Technology3, Banha University4, Islamic Azad University5, Sungkyunkwan University6
30 Oct 2021-Applied Surface Science
TL;DR: In this paper, a spin-polarized first-principles analysis of the MSN monolayer surface was performed and the most stable configuration, adsorption energy, and charge transfer have been computed.

45 citations

Journal Article•DOI•
Structural study of letrozole and metronidazole and formation of self-assembly with graphene and fullerene with the enhancement of physical, chemical and biological activities.

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Aljawhara H. Almuqrin1, Jamelah S. Al-Otaibi1, Y. Sheena Mary2, Y. Shyma Mary2, Renjith Thomas3 •
Princess Nora bint Abdul Rahman University1, Fatima Mata National College2, St. Berchmans College3
13 Oct 2021-Journal of Biomolecular Structure & Dynamics
TL;DR: It is found that Letrozole and metronidazole will form a self-assembly with graphene sheets and fullerenes and exhibit a surface-enhanced Raman spectra and enhancement in non-linear optical properties when compared to the single molecule.
Abstract: Letrozole and metronidazole are two commonly used drugs for the management of breast cancer and parasitic infections, respectively. This manuscript attempts to study their structure, geometry, sear...

42 citations

Journal Article•DOI•
NH3 capture and detection by metal-decorated germanene: a DFT study

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Akari Narayama Sosa, José Eduardo Santana, Álvaro Miranda, Luis A. Pérez, A. Trejo, Fernando Salazar, Miguel Cruz-Irisson 
15 Feb 2022-Journal of Materials Science

24 citations

Journal Article•DOI•
Effect of coexistence of vacancy and strain on the electronic properties of NH3 adsorption on the Hf2CO2 MXene from first-principles calculations

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Shan-Shan Li1, Xing-Hao Cui1, Xiaohong Li1, Hai-Tao Yan, Rui-Zhou Zhang1, Hong-Ling Cui1 •
Henan University of Science and Technology1
01 Dec 2021-Vacuum
TL;DR: In this article, the effect of coexistence of vacancy defect and strain on the electronic structure, adsorption properties and surface charge distribution of Hf2CO2 monolayer adsorbed by NH3 molecule is explored by the first-principles calculations.

10 citations

Journal Article•DOI•
Two-dimensional C3N/WS2 vdW heterojunction for direct Z-scheme photocatalytic overall water splitting

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Haotian Li, Liang Xu, Xincheng Huang, Jie Ou-Yang, Min Cheng Chen, Yuqing Zhang, Shuaihao Tang, Kejun Dong, Lingling Wang 
01 Nov 2022-International Journal of Hydrogen Energy
TL;DR: In this paper , a direct type-Z C3N/WS2 heterojunction was successfully designed by combining highly active two-dimensional transition metal dichalcogenides (TMDs) with C 3N similar in structure to graphene.

9 citations