* corresponding author
2024:
56 (5). Insights into the dynamics of supported Au nanoparticles in the wet environments from first-principles and ReaxFF MD simulations
Siyuan Yang, Shuang Li, Weiwei Zhang*, Langli Luo*, Xing Chen* Appl. Surf. Sci., 2024, accepted.
55 (4). Mechanistic Understanding of Anthracene Hydrocracking over HY Zeolite Encapsulated Single-atom Pt Catalysts
Wenru Zhao, Hui Yu, Shaozhong Peng, Wei Liu, Weiwei Zhang and Donghai Mei, ACS Cat., 2024, accepted.
54 (3). Phenol hydrogenation over H-MFI zeolite encapsulated platinum nanocluster catalyst
Kexin Wang, Weiwei Zhang*, Donghai Mei*, Phys. Chem. Chem. Phys., 2024, accepted.
53 (2). Enhanced intermolecular electron transfer in Fluorinated Metal-Organic Framework Photocatalysts for Efficient CO2 Reduction ,
Wenkai Xu, Guirong Zhang, Jiansong Wang, Hui Yu, Weiwei Zhang, Liuliu Shen, Donghai Mei,, Adv. Funct. Mat., 2024, 34, 2312691.
52 (1).Single-Atom Cu-doped TiO2 nanorods with modulated surface active sites for superior photocatalytic performance
Peng Zhang, Changhua Liu, Xiaoyan Yang, Mingming Chi, Lei Zhang, Yue Han, Weiwei Zhang, Shiwen Du, Shaomin Liu, J. Cat., 2024, 430, 115321.
2023:
51 (3). Thin film composite membranes prepared from diaminoguanidine hydrochloride for Mg2+/Li separation
Saihui Zhang, Chunhui Luo, Xiaoyang Li, Weiwei Zhang, Kun Jing, Ligang Lin, Zhihua Qiao, Jing Xu, Feng Yan, Dong Wan, Jie Pan, App. Surf. Sci., 2023, 635, 157605.
50 (2) Theoretical Study on the Catalytic CO2 Hydrogenation over the MOF-808-Encapsulated Single-Atom Metal Catalysts
Jinlu Liu, Wenjuan Xue*, Weiwei Zhang*, Donghai Mei*, J. Phys. Chem C, 2023, 127, 4051-4062.
49 (1) Theoretical Screening of CO2 Electroreduction over MOF-808-Supported Self-Adaptive Dual-Metal-Site Pairs
Wenjuan Xue, Jian Li, Hongliang Huang*, Weiwei Zhang*, Donghai Mei*, Inorg. Chem., 2023, 62, 930-941.
2022:
48 (4). Effects of Next-Nearest-Neighbor Aluminum Location on the Bronsted Acidity of HY Zeolites
Wenru Zhao, Weiwei Zhang*, Shaozhong Peng, Wei Liu*, Donghai Mei*, J. Phys. Chem C, 2022, 126, 20864-20877.
47 (3). Covalent triazine framework encapsulated Pd nanoclusters for efficient hydrogen production via ammonia borane hydrolysis
Jiansong Wang, Yangyang Yu, Wenkai Xu, Hui Yu, Weiwei Zhang, Hongliang Huang, Guirong Zhang, Donghai Mei, J. Cat., 2022, 411, 72-83.
46 (2). Effects of Hydroxylation on the acidic and basi strengths of anatase TiO2 surfaces
Wenjuan Xue, Zhenxin Yan, Qianqian Bao, Weiwei Zhang, Donghai Mei, Mol. Sim., 2022, 48, 820-843.
45 (1). An Artificial Neural Network Potential for Encapsulated Platinum Clusters in MOF-808
Yangyang Yu, Weiwei Zhang*, Donghai Mei*, J. Phys. Chem C, 2021, 126, 1204-1214.
2021:
44 (3). Theoretical Characterization of Zeolite Encapsulated Platinum Clusters in the Presence of Water Molecules
Qianqian Bao, Weiwei Zhang*, Donghai Mei*, Phys. Chem. Chem. Phys., 2021, 23, 23360-23371.
43 (2). Investigating the Accuracy of Water Models Through the Van Hove Correlation Function
Ray Matsumoto, Matthew Thompson, van Quan Vuong, Weiwei Zhang, Yuya Shinohara, Adri van Duin, Paul Kent, Stephan Irle, Takeshi Egami, Peter Cummings, J. Chem. Theory Comput., 2021, 17, 5992-6005.
42 (1). ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheet and water nanodroplets
Akarsh Verma, Weiwei Zhang, Adri van Duin, Phys. Chem. Chem. Phys. 2021, 23, 10822-10834.
2020:
41 (3). Atomistic-Scale Simulations of the Graphene Growth on Silicon Carbide Substrate using Thermal Decomposition and Chemical Vapor Deposition
Weiwei Zhang, Adri van Duin, Chem. Mater. 2020, 32, 8306-8317.
40 (2). Laboratory formation and photo-chemistry of covalently bonded polycyclic aromatic nitrogen heterocycle(PAMH) clusters in the gas phase
Yuanyuan Yang, Xiaoyi Hu, Deping Zhang, Weiwei Zhang, Guilin Liu, Junfeng Zhan, Mon. Not. R. Astron, Soc. 2020, 498, 1-11.
39 (1). Reactive molecular dynamics simulation for isotope-exchange reactions in H/D system: ReaxFFH/D development
Mohamman Ebrahim Izadi, Ali Maghari, Weiwei Zhang, Adri van Duin, J. Chem. Phys., 2020, 152, 224111.
2019:
38 (9). Atomistic insights into Cu chemical mechanical polishing mechanism in aqueous hydrogen preoxide and glycine: ReaxFF reactive molecular dynamics simulation
Jialin Wen, Yianbao Ma, Weiwei Zhang, Adri van Duin, Diana M. van Duin, Yuanzhong Hu, Xinchun Lu, J. Phys. Chem. C, 2019, 123, 26467-26474.
37 (8). Laboratory formation and photo-chemistry of Fullerene/Anthracene Cluster Cations
Junfeng Zhen*, Weiwei Zhang*, Yuanyuan Yang, Qingfeng Zhu, Alexander G. G. M. Tielens,The Astrophysical Journal, 2019, 887, 70.
36 (7). Laboratory study on the Fullerene-PAH derived cluster cations in the gas phase
Junfeng Zhen, Weiwei Zhang, Yuanyuan Yang, Qingfeng Zhu, Mon. Not. R. Astron. Soc., 2019, 490, 3498-3507.
35 (6). The formation and photo-chemistry of large functional PAH clusters
Junfeng Zhen, Yuanyuan Yang, Weiwei Zhang, Qingfeng Zhu, Astronomy & Astrophysics, 2019, 628, A57.
34 (5). Laboratory formation and photo-chemistry of ionic HBC/anthracene clusters in the gas
Junfeng Zhen, Weiwei Zhang, Yuanyuan Yang, Qingfeng Zhu, Mon. Not. R. Astron. Soc., 2019, 486, 3259.
33 (4). Mechanical Size Effects of Amorphous Polymer Derived Ceramics at Nanoscale: Experiments and ReaxFF simulations
Aniruddh Vashisth, Sumit Khatri, Seung Ho Hahn, Weiwei Zhang, Adri van Duin, Mohammad Naraghi, Nanoscale, 2019, 11, 7447-7456.
32 (3). Hydroxide Transport and Chemical Degradation in Anion Exchange Membranes: a Combined ReaxFF and Non-reactive Molecular Simulation Study
Weiwei Zhang, Dengpan Dong, Dmitry Bedrov, Adri van Duin, J. Mater. Chem. A, 2019, 7, 5442.
31 (2). Development of the ReaxFF Methodology fro Electrolyte-Water System
Mark V. Fedkin, Yun Kyung Shin, Nabankur Dasgupta, Jejoon Yeon, Weiwei Zhang, Diana van Duin, Adri van Duin, Kento Mori, Atsushi Fujiwara, Masahiko Machida, Hiroki Nakamura, Masahiko Okumura, J. Phys. Chem. A, 2019, 123, 2125.
30 (1). Laboratory photo-chemistry of covalently bonded fluorene clusters: observation of an interesting PAH bowl-forming mechanism
Weiwei Zhang, Yubing Si, Junfeng Zhen, Tao Chen, Harold Linnartz, Alexander G. G. M. Tielens, The Astrophysical Journal, 2019, 872:38.
