Citation: Yaping Li, Sai An, Aiqing Cao, Shilong Li, Ming Lei. The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide[J]. University Chemistry, ;2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185 shu

The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide

Institute of Computational Chemistry, College of Chemistry, Beijing University of Chemistry Technology, Beijing 100029, China

Corresponding author: Ming Lei, leim@mail.buct.edu.cn
Received Date: 29 May 2024
Revised Date: 14 September 2024

In structural chemistry education, the abstract nature of certain concepts often poses challenges for students' understanding. To address this, we have developed a first-principles calculation experiment for NiFe layered double hydroxide (NiFe-LDH) electrocatalytic oxygen evolution reaction (OER). The structural models of NiFe-LDH (100) and (110) crystal planes were constructed using Materials Studio (MS) software. Theoretical studies on the OER performance were conducted using the first-principles calculation software VASP, and the charge density difference was visualized with VESTA software. The experiment is designed using a combination of “theoretical knowledge explanation + software operation demonstration + scientific research case analysis”, which not only helps students better understand abstract concepts like crystal structure and space point group, but also makes the teaching content more concrete and engaging, thereby fostering students' interest in structural chemistry. This approach enhances students' research capabilities in applying molecular simulation software to solve chemical problems, while also promoting innovative thinking in analyzing the relationship between structure and properties in chemistry.
- Structural chemistry,
- NiFe layered double hydroxide,
- Materials Studio,
- First-principles calculation,
- Charge density difference
1. [1]
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
  Zhou, D. J.; Li, P. S.; Lin, X.; Mc Kinley, A.; Kuang, Y.; Liu, W.; Lin, W.-F.; Sun, X. M.; Duan, X. Chem. Soc. Rev. 2021, 50, 8790.
7. [7]
  Yue, C. W.; Wang, L. C.; Wang, H. H.; Du, J. R.; Lei, M.; Pu, M. J. Phys. Chem. C 2022, 126 (43), 18351.
8. [8]
9. [9]
10. [10]
  Schrödinger, E. Phys. Rev. 1926, 28 (6), 1049.
11. [11]
  Meunier, M.; Robertson, S. Mol. Simul. 2021, 47, 537.
12. [12]
13. [13]
14. [14]
  Deng, P. J.; Liu, Y.; Liu, H. L.; Li, X. N.; Lu, J. J.; Jing, S. Y.; Tsiakaras, P. Adv. Energy Mater. 2024, 14 (23). doi:10.1002/aenm.202400053
15. [15]
  Li, P. S.; Duan, X. X.; Kuang, Y.; Li, Y. P.; Zhang, G. X.; Liu, W.; Sun, X. M. Adv. Energy Mater. 2018, 8 (15), 1703341.
1. [1]
  Peifeng Su , Xin Lu . Development of Undergraduate Quantum Mechanics Module in Chemistry Department under the “Double First Class” Initiative. University Chemistry, 2024, 39(8): 99-103. doi: 10.3866/PKU.DXHX202401087
2. [2]
  Qiying Xia , Guokui Liu , Yunzhi Li , Yaoyao Wei , Xia Leng , Guangli Zhou , Aixiang Wang , Congcong Mi , Dengxue Ma . Construction and Practice of “Teaching-Learning-Assessment Integration” Model Based on Outcome Orientation: Taking “Structural Chemistry” as an Example. University Chemistry, 2024, 39(10): 361-368. doi: 10.3866/PKU.DXHX202311007
3. [3]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
4. [4]
  Yan Liu , Yuexiang Zhu , Luhua Lai . Introduction to Blended and Small-Class Teaching in Structural Chemistry: Exploring the Structure and Properties of Crystals. University Chemistry, 2024, 39(3): 1-4. doi: 10.3866/PKU.DXHX202306084
5. [5]
  Wen Shi , Zhangwen Wei , Mei Pan , Chengyong Su . Explorations on the Course Construction of Structural Chemistry Practice and Application Targeting the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 96-100. doi: 10.12461/PKU.DXHX202409036
6. [6]
  Yanxin Wang , Hongjuan Wang , Yuren Shi , Yunxia Yang . Application of Python for Visualizing in Structural Chemistry Teaching. University Chemistry, 2024, 39(3): 108-117. doi: 10.3866/PKU.DXHX202306005
7. [7]
  Qiong Luo , Zhiguang Xu , Xuan Xu , Ganquan Wang , Bin Peng . Exploration of Innovative Teaching in Structural Chemistry Course under the Emerging Engineering Education Model. University Chemistry, 2025, 40(4): 200-207. doi: 10.12461/PKU.DXHX202407016
8. [8]
  Qingfeng Zhang , Shang-E Wei , Hua Hou , Xuan Zhao , Zixuan Yang , Lin Zhuang . Construction and Reform of the Structural Chemistry Curriculum and Textbooks under the Chemistry “101 Plan”: an In-Depth Exploration for Cultivating Top-Notch Innovative Talents. University Chemistry, 2024, 39(10): 38-44. doi: 10.12461/PKU.DXHX202409047
9. [9]
  Zhiguang Xu , Xuan Xu , Qiong Luo , Ganquan Wang , Bin Peng . Reform and Practice of Online and Offline Blended Teaching in Structural Chemistry Course. University Chemistry, 2024, 39(6): 195-200. doi: 10.3866/PKU.DXHX202310112
10. [10]
  Xianfei Chen , Wentao Zhang , Haiying Du . Experimental Design of Computational Materials Science Based on Scientific Research Cases. University Chemistry, 2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112
11. [11]
  Jingkun Yu , Xue Yong , Ang Cao , Siyu Lu . Bi-Layer Single Atom Catalysts Boosted Nitrate-to-Ammonia Electroreduction with High Activity and Selectivity. Acta Physico-Chimica Sinica, 2024, 40(6): 2307015-0. doi: 10.3866/PKU.WHXB202307015
12. [12]
  Linfeng Zhou , Yulin Zhang , Suhao Lin , Longguan Zhu . 2023年北京大学金秋营及第37届中国化学奥林匹克决赛磷团簇相关试题解析与拓展. University Chemistry, 2025, 40(8): 376-387. doi: 10.12461/PKU.DXHX202411030
13. [13]
  Yulian Hu , Xin Zhou , Xiaojun Han . A Virtual Simulation Experiment on the Design and Property Analysis of CO₂ Reduction Photocatalyst. University Chemistry, 2025, 40(3): 30-35. doi: 10.12461/PKU.DXHX202403088
14. [14]
  Huanhuan XIE , Yingnan SONG , Lei LI . Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 702-708. doi: 10.11862/CJIC.20240281
15. [15]
  Zhi Dou , Huiyu Duan , Yixi Lin , Yinghui Xia , Mingbo Zheng , Zhenming Xu . High-Throughput Screening Lithium Alloy Phases and Investigation of Ion Transport for Solid Electrolyte Interphase Layer. Acta Physico-Chimica Sinica, 2024, 40(3): 2305039-0. doi: 10.3866/PKU.WHXB202305039
16. [16]
  Ximeng CHI , Jianwei WEI , Yunyun WANG , Wenxin DENG , Jiayi DAI , Xu ZHOU . First-principles study of the electronic structure and optical properties of Au and I doped-inorganic lead-free double perovskite Cs₂NaBiCl₆. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1371-1379. doi: 10.11862/CJIC.20240401
17. [17]
  Endong YANG , Haoze TIAN , Ke ZHANG , Yongbing LOU . Efficient oxygen evolution reaction of CuCo₂O₄/NiFe-layered bimetallic hydroxide core-shell nanoflower sphere arrays. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 930-940. doi: 10.11862/CJIC.20230369
18. [18]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
19. [19]
  Wang Wang , Yucheng Liu , Shengli Chen . Use of NiFe Layered Double Hydroxide as Electrocatalyst in Oxygen Evolution Reaction: Catalytic Mechanisms, Electrode Design, and Durability. Acta Physico-Chimica Sinica, 2024, 40(2): 2303059-0. doi: 10.3866/PKU.WHXB202303059
20. [20]
  Huafeng SHI . Construction of MnCoNi layered double hydroxide@Co-Ni-S amorphous hollow polyhedron composite with excellent electrocatalytic oxygen evolution performance. Chinese Journal of Inorganic Chemistry, 2025, 41(7): 1380-1386. doi: 10.11862/CJIC.20240378

Get Citation

PDF

XML

Metrics

PDF Downloads(0)
Abstract views(588)
HTML views(87)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142