精细化工

1：光电转换分子材料设计及体系的光物理和能量转移过程
2：复杂氧化物体系建模和性能分析方法
3：表界面活性及碳、氮、氧循环非均相催化反应机理
4：非绝热动力学过程和过程有序动力学模拟
5：混合相分子动力学模拟

DFT;Td-dft;Electronic Structure;Excited State;Density Functional Theory;Electronic Structures;Dye-sensitized Solar Cell;Oleds;Charge Transfer;Intramolecular Charge Transfer

1. “Regulating Second Coordination Shell of Ce Atom Site and Reshaping of Carrier Enable Single-Atom Nanozyme to Efficiently Express Oxidase-like Activity”. Nano Lett. 2024, 24(26), 8071–8079.

2. “Theory-Guided Experimental Design of Covalent Triazine Frameworks for Efficient Photocatalytic Hydrogen Production”. Small, (2024), article 202400541.

3. “Dynamic metastable characteristics of carbon cages embedded with Er2C2”. Inorganic Chemistry, (2023), 62(35), 14216–14227.

4. “In Situ Fabrication of Cuprous Selenide Electrode via Selenization of Copper Current Collector for High-Efficiency Potassium-Ion and Sodium-Ion Storage”, Advanced Science, (2022), 9 (5), article 2104630.

5. “Se-Containing MOF Coated Dual-Fe-Atom Nanozymes With Multi-Enzyme Cascade Activities Protect Against Cerebral Ischemic Reperfusion Injury”, Advanced Functional Materials, (2022), 32(16), 202204025.

6. “Energy Platform for Directed Charge Transfer in the Cascade Z-Scheme Heterojunction：CO2 Photoreduction without a Cocatalyst”, Angewandte Chemie International Edition, (2021), 60(38), 20906-20914.

7. 催化活性分析软件著作权（2022SR0837459）等五项知识产权成果。

1. Atomic Modulation of FeCo–Nitrogen–Carbon Bifunctional Oxygen Electrodes for Rechargeable and Flexible All‐Solid‐State Zinc–Air Battery
Chang-Yuan Su; Hui Cheng; Wei Li; Zhao-Qing Liu; Nan Li; Zhufeng Hou; Fu-Quan Bai; Hong-Xing Zhang; Tian-Yi Ma
ADVANCED ENERGY MATERIALS, 2017

2. Dimension‐Matched Zinc Phthalocyanine/BiVO4 Ultrathin Nanocomposites for CO2 Reduction As Efficient Wide‐Visible‐Light‐Driven Photocatalysts Via a Cascade Charge Transfer
Ji Bian; Jiannan Feng; Ziqing Zhang; Zhijun Li; Yuhang Zhang; Yadi Liu; Sharafat Ali; Yang Qu; Linlu Bai; Jijia Xie; Dongyan Tang; Xin Li; Fuquan Bai; Junwang Tang; Liqiang Jing
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019

3. Hole Trapping by Iodine Interstitial Defects Decreases Free Carrier Losses in Perovskite Solar Cells: A Time-Domain Ab Initio Study
Wei Li; Jin Liu; Fu-Quan Bai; Hong-Xing Zhang; Oleg V. Prezhdo
ACS Energy Letters, 2017

4. Energy Platform for Directed Charge Transfer in the Cascade Z‐Scheme Heterojunction: CO2 Photoreduction Without a Cocatalyst
Ji Bian; Ziqing Zhang; Jiannan Feng; Madasamy Thangamuthu; Fan Yang; Ling Sun; Zhijun Li; Yang Qu; Dongyan Tang; Zewei Lin; Fuquan Bai; Junwang Tang; Liqiang Jing
Angewandte Chemie, 2021

5. Theoretical Studies on the Spectroscopic Properties of Porphyrin Derivatives for Dye-Sensitized Solar Cell Application
Miao Xie; Jian Wang; Hong-Qiang Xia; Fu-Quan Bai; Ran Jia; Jin-Gun Rim; Hong-Xing Zhang
RSC ADVANCES, 2015

6. Quaternary ammonium hydroxide as a metal-free and halogen-free catalyst for the synthesis of cyclic carbonates from epoxides and carbon dioxide
tadashi ema; kazuki fukuhara; takashi sakai; masaki ohbo; fuquan bai; junya hasegawa
CATALYSIS SCIENCE & TECHNOLOGY, 2015

7. Se‐Containing MOF Coated Dual‐Fe‐Atom Nanozymes with Multi‐Enzyme Cascade Activities Protect Against Cerebral Ischemic Reperfusion Injury
Ruizhen Tian; Hongyin Ma; Wei Ye; Yijia Li; Shiping Wang; Zherui Zhang; Shengda Liu; Mingsong Zang; Jinxing Hou; Jiayun Xu; Quan Luo; Hongcheng Sun; Fuquan Bai; Yi Yang; Junqiu Liu
ADVANCED FUNCTIONAL MATERIALS, 2022

8. Self-Adaptive Single-Atom Catalyst Boosting Selective Ferroptosis in Tumor Cells.
Fangfang Cao; Yanjuan Sang; Chaoying Liu; Fuquan Bai; Lirong Zheng; Jinsong Ren; Xiaogang Qu
ACS NANO, 2022

9. Stimuli‐Responsive Luminescent Properties of Tetraphenylethene‐Based Strontium and Cobalt Metal–Organic Frameworks
Xiaolei Guo; Nansong Zhu; Shi-Ping Wang; Guanghua Li; Fu-Quan Bai; Yi Li; Yonghao Han; Bo Zou; Xiao-Bo Chen; Zhan Shi; Shouhua Feng
Angewandte Chemie, 2020

10. Improving CO2 Photoconversion with Ionic Liquid and Co Single Atoms
Yang Liu; Jianhui Sun; Houhou Huang; Linlu Bai; Xiaomeng Zhao; Binhong Qu; Lunqiao Xiong; Fuquan Bai; Junwang Tang; Liqiang Jing
Nature Communications, 2023

1. 有机金属铱化合物,其制备方法和以该化合物为发光材料的有机发光器件
谢再锋; 李雪珍; 姚壮
谢再锋; 孙霞; 白福全; 姚壮; 李雪珍; 潘从涛
公开日期: 2013-04-03 申请日期: 2012-12-20 公开号: CN103012490A

1. 光刺激响应材料中光致异构机理的理论研究
立项时间: 2011-2013 项目经费：190000

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