精细化工

1. 量子化学、第一性原理、分子模拟等理论计算方法的应用研究
2. 反应力场的开发与应用
3. 多孔材料、分子筛、二氧化碳催化转化、过渡金属催化、固体酸催化、碳材料等方向的理论计算模拟
4. 基于机器学习方法的材料设计。

Hydrogen Evolution Reaction;Oxygen Reduction Reaction;Hierarchically Ordered Porous Structure;In Situ Xas Measurements;Single-atomic Cobalt Sites;Co2 Hydrogenation;Oxygen Evolution Reaction;Single-atom Catalysts;Photocatalyst;Ligand Effects

1. Single-atomic Cobalt Sites Embedded in Hierarchically Ordered Porous Nitrogen-Doped Carbon As a Superior Bifunctional Electrocatalyst
Tingting Sun; Shu Zhao; Wenxing Chen; Dong Zhai; Juncai Dong; Yu Wang; Shaolong Zhang; Aijuan Han; Lin Gu; Rong Yu; Xiaodong Wen; Hanlin Ren; Lianbin Xu; Chen; Qing Peng
Proceedings of the National Academy of Sciences, 2018

2. Isolated Single-Atom Ni-N5 Catalytic Site in Hollow Porous Carbon Capsules for Efficient Lithium-Sulfur Batteries.
Shaolong Zhang; Xin Ao; Jing Huang; Bin Wei; Yanliang Zhai; Dong Zhai; Weiqiao Deng; Chenliang Su; Dingsheng Wang; Yadong Li
Nano Letters, 2021

3. In Situ Embedding Co9S8 into Nitrogen and Sulfur Codoped Hollow Porous Carbon As a Bifunctional Electrocatalyst for Oxygen Reduction and Hydrogen Evolution Reactions
Shaolong Zhang; Dong Zhai; Tingting Sun; Aijuan Han; Yanliang Zhai; Weng-Chon Cheong; Yi Liu; Chenliang Su; Dingsheng Wang; Yadong Li
Applied catalysis B, Environmental, 2019

4. Van Der Waals Heterojunction Between a Bottom-Up Grown Doped Graphene Quantum Dot and Graphene for Photoelectrochemical Water Splitting
Yibo Yan; Dong Zhai; Yi Liu; Jun Gong; Jie Chen; Ping Zan; Zhiping Zeng; Shuzhou Li; Wei Huang; Peng Chen
ACS Nano, 2020

5. Enhanced Carbon Dioxide Conversion at Ambient Conditions Via a Pore Enrichment Effect
Wei Zhou; Qi-Wen Deng; Guo-Qing Ren; Lei Sun; Li Yang; Yi-Meng Li; Dong Zhai; Yi-Hong Zhou; Wei-Qiao Deng
Nature Communications, 2020

6. High-Loading Single-Atomic-Site Silver Catalysts with an Ag1–C2N1 Structure Showing Superior Performance for Epoxidation of Styrene
Shubo Tian; Chao Peng; Juncai Dong; Qi Xu; Zheng Chen; Dong Zhai; Yu Wang; Lin Gu; P. Hu; Haohong Duan; Dingsheng Wang; Yadong Li
ACS CATALYSIS, 2021

7. Boosting Photocatalytic Activity of CdLa2S4/ZnIn2S4 S-scheme Heterojunctions with Spatial Separation of Photoexcited Carries
Meng Dai; Huijun Yu; Wenhan Chen; Dong Zhai; Chengcheng Liu; Shan Zhao; Shuguang Wang; Zuoli He
CHEMICAL ENGINEERING JOURNAL, 2023

8. Dissolution and Absorption: A Molecular Mechanism of Mesopore Formation in Alkaline Treatment of Zeolite
Dong Zhai; Liang Zhao; Yi Liu; Jingcheng Xu; Baojian Shen
CHEMISTRY OF MATERIALS, 2015

9. Dual-conductive Metal-Organic Framework@mxene Heterogeneity Stabilizes Lithium-Ion Storage
Lanju Sun; Honglei Wang; Shengliang Zhai; Jikai Sun; Xu Fang; Hongyan Yang; Dong Zhai; Chengcheng Liu; Wei-Qiao Deng; Hao Wu
JOURNAL OF ENERGY CHEMISTRY, 2023

10. Origin of Dirac Cones in SiC Silagraphene: A Combined Density Functional and Tight-Binding Study
Xuming Qin; Yi Liu; Xiaowu Li; Jingcheng Xu; Baoqian Chi; Dong Zhai; Xinluo Zhao
The Journal of Physical Chemistry Letters, 2015