2024
43. Zhengwu Liu, Yuan Zhang, Kun Wang*, Longjiu Cheng. Hydrogenation activity of Lewis acid-base pairs: A new theoretical model to understand the degradation of CO/CO2 catalyzed by Frustrated Lewis Pairs. International Journal of Hydrogen Energy, 2024. (Just Accepted)
Abstract
The reduction of CO and CO2 by hydrogen to form formaldehyde and methanoic acid is a common way for renewable resources. In the recent decade, Frustrated Lewis Pairs provides a synergetic reaction based on the cooperative Lewis acidity and Lewis basicity to capture small molecules, such as H2, CO and CO2. Generally, the energy barrier is used as the only way to evaluate the performance of different catalyst, lacking a common rule to connect the structure of catalyst and the corresponding properties. However, CO/CO2 is polarized as the Lewis pairs by Frustrated Lewis Pairs in the activation, the degradation can be viewed as the hydrogenation of activated CO/CO2. Herein, we learn three classic Frustrated Lewis Pairs composed by Pier’s acid and different N-heterocyclic groups to understand the Lewis acidy and basicity in capture of CO and CO2. By comparing the hydrogenation ability of pristine Frustrated Lewis Pairs and activated CO/CO2, the hydrogenation model based on the Lewis acidity or basicity, including the pristine Frustrated Lewis Pairs and the activated CO/CO2, can be a common rule to clarify the performances of the degradation of CO/CO2.
42. Panpan Wu, Xinlei Yu, Longjiu Cheng,* and Kun Wang*. Lewis Acid−Base Pairs: The Bonding Rule of Closed-Shell M···M′ Interactions (M = HgII/PdII; M′ = AgI/AuI). Inorganic Chemistry. J. Phys. Chem. A 2024, 128, 6362−6372 (Front cover artical)
41. Shu Bu,Jianguo Zhang,Kun Wang*. The metal-determined explosive characters of M(NO3)2(1-AT)x of thermal and laser ignition (M2+ = Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+, x = 2 or 3). Inorganic Chemistry. Inorg. Chem. 2024, 63, 3212−3220.
40. Peipei Zhang, Jinhao Zhang, Shu Bu, Xin Huang, Lili Shi, Longjiu Cheng, Jichuan Zhang*, and Kun Wang*. Metal-Tuned Energetic Bactericidal Characteristics: Synthesis and Theoretical Study of [M(atrz)(IO3)2]n (M = Mn, Fe, Co, Ni, Cu, and Zn) [J].J. Phys. Chem. C 2024,DOI:10.1021/acs.jpcc.3c07821
2023
39. Xianlong Yang, Xinghao Li, Shu Bu, Tingting Wan, Dong Xiang, Lina Ye, Zhenjie Sun*, Kun Wang*, Manzhou Zhu, and Peng Li*. Bismuth Incorporation in Palladium Hydride for the Electrocatalytic Ethanol Oxidation with Enhanced CO Tolerance [J]. ACS Appl. Mater. Interfaces. 2023, 15, 35, 41560–41568.
38. Xin Huang, Longjiu Cheng, Jianguo Zhang, and Kun Wang*. Compressive Symbol: A New Way to Evaluate the High-Pressure Behaviors of Energetic Tetrazole Materials [J]. J. Phys. Chem. A 2023, 127, 19, 4354–4362
37. Tingting Wan, Xin Huang, Sichen Li, Qiuyu Li, Xianlong Yang, Zhenjie Sun, Dong Xiang, Kun Wang*, Peng Li*, Manzhou Zhu. Fabrication of 3D hollow acorn-shell-like PtBi intermetallics via a surfactant-free pathway for efficient ethylene glycol electrooxidation [J]. Nano reseach. 2023. https://doi.org/10.1007/s12274-022-5336-9.
2022
36. Xin Huang, Panpan Wu, Longjiu Cheng, Jianguo Zhang,Kun Wang*. The phase stability of predicted pentazole derivate compounds under high pressure [J]. Physical Chemistry Chemical Physics，2022, 24, 28513 - 28521.
35. Tingwei Wang, Shu Bu, Kun Wang, Lu Zhang, Zhenxin Yi, Chao Zhang, Wenli Cao, Shunguan Zhu, Jianguo Zhang, Co-operation between Multidentate Ligand and Inorganic Salts: Preparation of Solvent-free Primary Explosives based on 4-Amino-1,2,5-Oxadiazole-3-Carbohydrazide [J]. Chemical Engineering Journal, 2023, 452(3): 139472
34. Panpan Wu#, Hui Mao #, Zijiang Chen, Longjiu Cheng, Kun Wang, Controllable reactivity tuned by the cooperativity in B/P and B/N intermolecular Frustrated Lewis Pairs [J] Chemcatchem. 2022, 14, e202200895
33. Jichuan Zhang，Yongan Feng，Yiyang Bo，Ajay Kumar Chinnam，Jatinder Singh，Richard J. Staples，Xiaohui He，Kun Wang，Jiaheng Zhang and Jean'ne M. Shreeve. Synthesis of a high-energy-density material through rapid replacement of crystal water of hydrates [J]. Chem 2022, 8: 1–10
32. Xiaohui He, Panpan Wu, Xin Huang, Chaohua Dai, Changshun Li, Longjiu Cheng, Tonglai Zhang, Jianguo Zhang, Kun Wang, Exoergic pathways triggered by O/H radicals in different metallic carbohydrazide perchlorates (M2+ = Mn2+, Fe2+, Co2+, Ni2+, Zn2+ and Cd2+) [J]. Physical Chemistry Chemical Physics 2022, 24 10877-10886.
31. Xinlei Yu, Dan Li, Kun Wang, Tao Xia, Chang Xu, Zhenyu Wu, Longjiu Cheng, The Covalent AuI–AuI Bond in (AuF)n (n = 2∼4): A Perspective to Understand the Closed-Shell AuI···AuI Interaction [J]. Inorganic Chemistry 2022, 61 (2): 1051–1058.
30. Qianqian Wu, Xin Huang, Tingting Wan, Dong Xiang, Xiaowu Li, Kun Wang, Xiaoyou Yuan, Peng Li, Manzhou Zhu, Enhancing Electrocatalytic Methanol Oxidation on PtCuNi Core-Shell Alloy Structures in Acid Electrolytes [J]. Inorganic Chemistry 2022, 61 (5): 2612-2618.
2021
29. Xiaohui He; Tiantian Zhang; Quan Zhang; Longjiu Cheng; Jianguo Zhang; Kun Wang, Iron pentazolate complex: isoelectronic species of ferrocene but with a planer structure. European Journal of Inorganic Chemistry 2021, 7, 3903-3911.
28. Hui Mao; Zijiang Chen; Longjiu Cheng; Kun Wang, The activity and reversibility of intramolecular B/N Frustrated Lewis Pairs in the hydrogenation. International Journal of Hydrogen Energy 2021, 46 (1), 110-118.
2020
26. Peng Wang; Panpan Wu; Kun Wang; Longjiu Cheng, Stabilization of the [cyclo-N5]− anion by Lewis acid-base interactions. International Journal of Quantum Chemistry 2020, doi.org/10.1002/qua.26473.
25. Kun Wang; Chang Xu; Dan Li; Longjiu Cheng, Applying the Jellium model to octacarbonyl metal complexes. Communication Chemistry 2020, 3, 39.
24. Tiantian Zhang; Longjiu Cheng; Jianguo Zhang; Kun Wang, CPMD investigation of a-RDX and e-CL-20: the transition of deflagration to detonation depending on the self-produced radicals. Phys.Chem.Chem.Phys. 2020, 22, 7421-7429.
23. Kun Wang; Chaohua Dai; Chen Sun; Longjiu Cheng; Jianguo Zhang; Tonglai Zhang, The effects of Zn2+ and ClO4- in the excellent primary explosive Zn(CHZ)3(ClO4)2. International Journal of Quantum Chemistry 2020, 120 (4), e26107.
2019
22. Kun Wang; Pan Pan Wu; Tian Tian Zhang; Dian Kai Liu; Chao Hua Dai; Jian Guo Zhang; Xue Bin Yu, CPMD Investigations of the Improved Energetic Performance for Lithium Amidoborane doped RDX. ChemistrySelect 2019, 4, 997-1006.
21. Kun Wang; Zuxiong Pan; Xuebin Yu, Metal B-N-H hydrogen-storage compound: Development and perspectives. Journal of Alloys and Compounds 2019, 794, 303-324.
20. Kun Wang; Zuxiong Pan; Wei Xu; Zijiang Chen; Xuebin Yu, The preconditions of reversible hydrogenation–dehydrogenation of B/N and B/P frustrated Lewis Pairs. Journal of Energy Chemistry 2019, 35, 174-180.
2018
19. Kun Wang; Dian Kai Liu; Pan Pan Wu; Xue Bin Yu; Long Jiu Cheng; Jian Guo Zhang, How hydrogen-storage material affects the decomposition of nitramine explosive: CPMD investigations of LAB-doped CL20. International Journal of Hydrogen Energy 2018, 43, 19825-19840.
18. Kun Wang; Long Jiu Cheng; Jian Guo Zhang; Xue Bin Yu. The mechanism of the chain-growth of ammoniaborane: A classic Lewis pairs catalysed by a Frustrated Lewis Pairs. International Journal of Hydrogen Energy 2018, 43, 4177-4185.
2017
17. Kun Wang; Qian Liu; Xu-Qiang Lang; Kai Tang; Jian-Guo Zhang. What's the appropriate precondition for ammine metallic borohydrides to generate pure hydrogen? International Journal of Hydrogen Energy 2017, 43, 14936-14941.
16. Qian Liu; Long-Jiu Cheng; Kun Wang. A theoretical study of an electronically mismatched Diels–Alder cycloaddition. RSC Advances 2017, 7, 30618–30625.
2016
15. Kun Wang; Jian-Guo Zhang; Xu-Qiang Lang. The mechanism of controllable dehydrogenation: CPMD study of M(BH4)x(NH3)y (M = Li, Mg) decomposition. Phys.Chem.Chem.Phys., 2016, 18, 7015-7019.
14. Kun Wang; Kai Tang; Jian-Guo Zhang. A theoretical investigation of the Frustrated Lewis Pairs of C/P and B/N in the metal-free hydrogen-storage compounds. International Journal of Hydrogen Energy 2016, 41, 18963-18970.
2015
13. Kun Wang; Jian-Guo Zhang; Tong Li; Ying Liu; Tonglai Zhang; Zun-Ning Zhou. Electronic structures and dehydrogenation properties of bimetallic amidoboranes. International Journal of Hydrogen Energy 2015, 40, 2500-2508.
12. Kun Wang; Dihao Zeng; Jian-Guo Zhang; Yan Cui; Tong-Lai Zhang; Zhi-Min Li; Xin Jin. Controllable explosion: fine-tuning the sensitivity of high-energy complexes. Dalton Transactions 2015, 44, 12497-12501.
Before
11. Kun Wang; Jian-Guo Zhang; Jian-She Jiao; Tonglai Zhang; Zun-Ning Zhou. A First-Principles Study: Structure and Decomposition of Mono-/Bimetallic Ammine Borohydrides. J. Phys. Chem. C 2014, 118, 8271-8279.
10. Kun Wang; Jianguo Zhang; Tonglai Zhang. Crystal and electronic structures of solid M(NH2BH3)n (M [ Li, Na, K) and the decomposition mechanisms. International Journal of Hydrogen Energy 2014, 39, 21372-21379.
9. Kun Wang; Vaida Arcisauskaite; Jian-She Jiao; Jian-Guo Zhang; Tong-Lai Zhang; Zun-Ning Zhou. Structural prediction, analysis and decomposition mechanism of solid M(NH2BH3)n (M=Mg, Ca andAl). RSC Advances 2014, 4, 14624–14632.
8. Lauren E. Longobardi; Kun Wang; Arthur J. Holmes; Simon B. Duckett; John E. McGrady; Douglas W. Stephan. Hydrogen Activation by an Aromatic Triphosphabenzene. Journal of The American Chemical Society 2014, 136, 13453–13457.
7. Piao He; Jian-Guo Zhang; Kun Wang. Calculations predict a novel desired compound containing eight catenated nitrogen atoms: 1-amino-tetrazolo-[4,5-b]tetrazole. RSC Advances 2014, 4, 25302-25309.
6. Kun Wang; Jian-Guo Zhang; Wei Yang; Man Wu; Tian-Tian Man; Tong-Lai Zhang •; Shao-Wen Zhang. Systematic kinetic study of H2 release from the dimer of lithium amidoborane (LiNH2BH3)2. Struct Chem 2013, 24, 1527–1536.
5. Kun Wang; Jian-Guo Zhang; Tian-Tian Man; Man Wu; Shao-Wen Zhang; Tong-Lai Zhang; Li Yang. Novel Theoretical Studies of the Dehydrogenation of LiBH2NH3. International Journal of Quantum Chemistry 2013, 113, 1358-1364.
4. Kun Wang; Jian-Guo Zhang; Tian-Tian Man; Man Wu; Chun-Chun Chen. Recent Process and Development of Metal Aminoborane. Chem. Asian J. 2013, 8, 1076 – 1089.
3. Kun Wang; Jian-Guo Zhang; Piao He. Theoretical study on the structure and dehydrogenation mechanism of mixed metal amidoborane, Na[Li(NH2BH3)]2. Journal of Alloys and Compounds 2013, 581, 59-65.
2. Kun Wang; Jian-Guo Zhang. Structural study and dehydrogenation mechanisms of a novel mixed metal amidoborane: Sodium magnesium amidoborane. Chemical Physics Letters 2013, 590 27–34.
1. Kun Wang; Jianguo Zhang; Jing Shang; Tonglai Zhang. Theoretical study about the 5-azido-1H-tetrazole and its ion salts. J. Mol. Model. 2013, 19, 2383–2389.
