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招收量子化学理论计算（方向：计算化学、计算物理、材料设计等）和能源化学（实验）方向博士后，年薪26万起+课题组绩效（上不封顶）。
程世博，理学博士，理论化学研究所教授，博士生导师，山东省泰山学者特聘专家，山东大学齐鲁青年学者特聘教授。2005年于辽宁大学化学院应用化学专业获得学士学位，2011年于中科院大连化学物理研究所分子反应动力学国家重点实验室获物理化学专业理学博士学位，师从韩克利研究员。2011-2016年于美国宾夕法尼亚州立大学化学系从事博士后研究工作，师从美国国家科学院院士A.W. Castleman, Jr.，2016年10月起任职于山东大学化学与化工学院。结合量子化学理论计算与光谱能谱实验技术，长期从事与能源（太阳能电池）、催化、电化学相关的新型团簇设计、合成、表征及功能化的研究工作。先后在JACS,PNAS,CCS Chem.,JPCL,JMCA等国际知名学术期刊发表研究论文50余篇。曾获美国科学院Cozzarelli Prize(排名第一；2005年设奖以来在数理领域唯一排名第一的中国学者，打破了此前十余年欧美学者对这个领域奖项的垄断；2016年美国科学院年度院士大会上颁奖并介绍获奖研究工作),并被多家媒体进行了专访和专题报道。
联系方式：地址：中心校区化学新楼329
Email: shibocheng@sdu.edu.cn
update: 2024/09/20
招收2025年申请考核博士研究生（计算化学、计算物理方向）1名。
招收2025年学术硕士2名（团簇及低维材料方向）及专业硕士2名（太阳能电池及电催化方向）！欢迎对新能源、新材料、电催化、计算化学与计算物理、人工智能感兴趣的同学。
2024年招收博士后2人（年薪26-46万+课题组科研绩效奖励（不封顶）），相关专业方向：物理化学、材料化学、计算化学、计算物理等。
2024年招收3名本科生到课题组学习(课题组所有本科生均有自己独立研究课题/体系，拥有相关成果的优先署名权)。
研究方向：
1）功能化团簇及团簇组装材料的理论设计、气相/凝聚相制备及其在能源、催化等的应用
2）超原子团簇及超原子团簇功能材料
3）单原子/单团簇催化的理论设计
4）电化学功能材料的理性设计与关键机制
科研项目：
在研：
1) 国家自然科学基金面上项目（2025-2028） 负责人
2) 国家自然科学基金重大研究计划培育项目（2022-2024） 负责人
3）企业横向课题若干（2019-）负责人
4）山东大学青年创新群体（2020-） 骨干成员
5）山东大学军民融合创新团队（2020-）骨干成员
已结题：
1）中央军委科技委创新特区项目（2018-2021） 负责人
2）国家自然科学基金青年基金项目（2017-2019） 负责人
3）山东省泰山学者工程项目（特聘教授，200万，2018-2022）负责人
3）山东省自然科学基金青年项目（2016-2019） 负责人
4）山东大学齐鲁青年学者特聘教授支持项目（2016-2021） 负责人
研究论文：
2024:
73) J. Li#, Y. T. Bu#(本科生), A. H. Wang, J. Chen and S. B. Cheng*, d-p Hybridization Induced Open-Shell Planar Four-Membered Transition Metal Carbide Clusters with Double Mobius Aromaticity. J. Phys. Chem. A 2024, Accepted. (# equal contribution)
72) T. Wang, Y. Meng, H. C. Huang, L. Zhang* and S. B. Cheng*, Single-atom Pd Directly Anchored on Biphenylene: A Promising Bifunctional Electrocatalyst for Overall Water Splitting. Phys. Chem. Chem. Phys. 2024, Accepted. (Link)
71) P. Cao, C. Xu, L. Zhang, J. Li, S. B. Cheng* and M. Lin*, Amalgamation-based AuHgPt Nanochains as Electrocatalysts for Hydrogen Evolution Reaction. J. Mater. Chem. A 2024, 12, 33908-33916. (Link)
70) D. Li, J. Chen, and S. B. Cheng* Uncovering the dependence of the optical properties of the Au18 nanocluster on the orientation of the oriented external electric field. Chem. Phys. Lett. 2024, 856, 141645. (Link)
69) J. Wang, W. Fan, S. B. Cheng*, and J. Chen* Tailoring the Superatomic Characteristics and Optical Behavior of Metal-Free Boron Clusters via Ligand Engineering. J. Phys. Chem. A 2024, 128, 7869-7878. (Link)
68) L. Y. Liu, J. Li, S. Q. Liu, S. H. Du, M. Siddique, L. Zhang, Y. Bu and S. B. Cheng*, Beyond Shell-Filling: Strong Enhancement of Electron Affinity of Metal Clusters through a Noninvasive Oriented External Electric Field. J. Phys. Chem. Lett. 2024, 15, 7028-7035. (Link)
67) H. Wang, J. Su, S. Q. Ni, J. Chen* and S. B. Cheng*, Unraveling the Solvent Regulation in the Heteroatom Doped Endohedral Gold Clusters: A Theoretical Study on the Electronic Properties and O2 Activation. J. Phys. Chem. A 2024, 128, 5473-5480. (Link)
66) X. T. Li, J. Li, S. Q. Liu, S. H. Du, S. J. Wang, J. Chen, and S. B. Cheng*, On the Dual External Field Strategy in Regulating the Superhalogen Characteristics of the Non-Noble Metal Constituted Tantalum Oxide Clusters. J. Phys. Chem. A 2024, 128, 5298-5306. (Link)
65) D. Li, J. Li, L. Y. Liu, J. Chen, and S. B. Cheng*, Ligand and Band Engineering-Induced Covalent Organic Framework-Embedded Ti32 Oxo-Cluster Gels-Based Z-Scheme Heterojunction for Boosting the Photocatalytic Degradation Performance of Tetracycline. Appl. Surf. Sci. 2024, 660, 159968. (Link)
64) M. Sidduque, J. Su, Y. Meng, and S. B. Cheng*, Electron transfer-mediated synergistic nonlinear optical response in the Agn@C18 (n = 4-6) complexes: A DFT study on the electronic structures and optical characteristics. Spectrochim. Acta A 2024, 312, 124069. (Link)
2023:
63) Y. Meng, T.T. Wang, J. Chen, and S. B. Cheng*, Single-atom W anchored Janus transition metal dichalcogenides as a promising catalyst for the ammonia synthesis. Appl. Surf. Sci. 2023, 640, 158470. (Link)
62) S. Q. Liu#, D. K. Li#, J. Li#, H. Wang, Y. T. Bu, J. Su, J. Chen, and S. B. Cheng*, External-Field Regulated Superatoms. Advances in Physics: X 2023, 8, 1-23.(Link) (# equal contribution)
61) H. Wang, J. Li, J. Chen, Y. Bu, and S. B. Cheng*, Solvent field regulated superhalogen in pure and doped gold cluster anions. Chin. Chem. Lett. 2023, 34, 108222. (Link)
60) L.J. Xue, H.B. Huang, S. Wu, X. Song, G. Lu, S. Cheng, and Y. Bu*, Symmetry-Breaking Manipulated Channel Ergodicity in Intramolecular Singlet Fission Uncovered Statistically by Molecular Dynamics Samplings. J. Chem. Theory Comput. 2023, 19, 3806-3816. (Link)
59) H.B. Huang, L.J. Xue, G. Lu, S. Cheng, and Y. Bu*, Hydrated electrons as nodes in porous clathrate hydrates. J. Chem. Phys. 2023, 158, 114504. (Link)
58) H.P. Ma*, F. Lin, S. Cheng, and J.D. Huang*, Quantitative Prediction of Anisotropic Carrier Mobilities for BN-Embedded Perylene Diimides in Three-Dimensional Space. J. Phys. Chem. C 2023, 127, 2524-2532. (Link)
57) J.D. Huang, F. Lin, S. Cheng, and H.P. Ma*, Theoretical Insights into the Luminescence and Sensing Mechanisms of N,N'-Bis(salicylidene)-[2-(3',4'-diaminophenyl)benzthiazole] for Copper(II). J. Phys. Chem. A 2023, 127, 966-972. (Link)
2022：
56) H. C. Huang, T. T. Wang, J. Li, J. Chen, Y. Bu and S. B. Cheng*, A strain-engineered self-intercalation Ta9Se12 based bifunctional single atom catalyst for oxygen evolution and reduction reactions. Appl. Surf. Sci. 2022, 602, 154378. (Link)
55) X. Zhu#, H. Huang#, H. Zhang, Y. Zhang, P. Shi, K. Qu, S. B. Cheng*, A. L. Wang*, and Q. Lu*, Filling Mesopores of Conductive Metal-Organic Frameworks with Cu Clusters for Selective Nitrate Reduction to Ammonia. ACS Appl. Mater. Interfaces 2022, 14, 32176-32182. (Link) (# equal contribution)
54) Y. Meng, S. B. Cheng*, and Z. Wu*, Atomically dispersed non-noble Cu dimer anchored on a novel graphitic carbon nitride as a promising catalyst for the conversion of CO to CH2CH2. Appl. Surf. Sci. 2022, 597, 153761. (Link)
53) X. X. Dong, Y. Zhao, J. Li, H. Wang, Y. Bu, and S. B. Cheng*, Dual External Field Engineered Hyperhalogen. J. Phys. Chem. Lett. 2022, 13, 3942-3948. (Link)
52) J. Li#, M. Cui#(undergraduate), H. Yang, J. Chen, and S. B. Cheng*, Ligand-field regulated superalkali behavior of the aluminum-based clusters with distinct shell occupancy. Chin. Chem. Lett. 2022, 33, 5147-5151. (Link) (# equal contribution)
51) Y. Jia#, J. Li#, M. Huang, L. Geng, H. Zhang, S. B. Cheng*, Y. Yi, and Z. Luo*, Ladder Oxygenation of Group VIII Metal Clusters and the Formation of Metalloxocubes M13O8+. J. Phys. Chem. Lett. 2022, 13, 733-739. (Link) (# equal contribution)
50) Y.J. Duan, Y. Zhao, S. B. Cheng*, and Q. Wei*, On the Precise and Continuous Regulation of the Superatomic and Spectroscopic Behaviors of the Quasi-Cubic W4C4 Cluster by the Oriented External Electric Field. J. Phys. Chem. A 2022, 126, 29-35. (Link)
49) J. Li, H. C. Huang, J. Chen, Y. Bu, and S. B. Cheng*, Organic ligand mediated evolution fro aluminum-based superalkalis to superatomic molecules and one-dimensional nanowires. Nano Res. 2022, 15, 1162-1170. (Link)
48) S. Li, X. Lv, Q. Yang, S. Zhang, J. Su, S. B. Cheng, Y. Lai, J. Chen*, and J. Zhan*, Dynamic SPME–SERS Induced by Electric Field: Toward In Situ Monitoring of Pharmaceuticals and Personal Care Products. Anal. Chem. 2022, 94, 9270-9277. (Link)
2021:
47) H.C. Huang, J. Li, Y. Zhao, X. X. Dong, D. K. Li, H. Wang, J. Chen, Y. Bu and S. B. Cheng*, A sandwich-like Ga2FeS4 supported single metal atom as a promising bifunctional electrocatalyst for overall water splitting. J. Mater. Chem. A 2021, 9, 18954-18603. (Link)
46) H.C. Huang, J. Li, Y. Zhao, J. Chen, Y. Bu and S. B. Cheng*, Adsorption energy as a promising single-parameter descriptor for single atom catalysis in oxygen evolution reaction. J. Mater. Chem. A 2021, 9, 6442-6450. (Link)
45) J.D. Huang, S. Cheng, W. Li, F. Lin, H. Ma, and B. Dong, Fluorescence enhancement mechanism of thymolphthalein-based probe by coordination interaction with zinc ion. J. Mol. Liq. 2021, 339, 116275. (Link)
2020:
44) J. Li, J. Wang, J. Chen, Y. Bu and S. B. Cheng*, Observation of “Outlaw” Dual Aromaticity in Unexpectedly Stable Open-shell Metal Clusters Caused by Near-Degenerate Molecular Orbital Coupling. CCS Chemistry 2020, 2, 1913-1920. (Link)
43) H. C. Huang, Y. Zhao, J. Wang, J. Li, J. Chen, Q. Fu, Y. Bu and S. B. Cheng*, Rational design of an efficient descriptor for single-atom catalysts in the hydrogen evolution reaction. J. Mater. Chem. A 2020, 8, 9202-9208. (Link)
42) H. C. Huang, J. Wang, J. Li, Y. Zhao, X. X. Dong, J. Chen, G. Lu, Y. Bu and S. B. Cheng*, Surface Modification Strategy for Promoting the Performance of Non-noble Metal Single-Atom Catalysts in Low-Temperature CO oxidation. ACS Appl. Mater. Interfaces, 2020, 12, 19457-19466. (Link)
41) Y. Zhao, J. Wang, H. C. Huang, J. Li, X. X. Dong, J. Chen. Y. Bu and S. B. Cheng*, Tuning the Electronic Properties and Performance of Low-Temperature CO Oxidation of the Gold Cluster by Oriented External Electronic Field. J. Phys. Chem. Lett. 2020, 11, 1093-1099.(Link)
40) J. Chen, H. Yang, J. Wang and S. B. Cheng*, Revealing the effect of the oriented external electronic field on the superatom-polymeric Zr3O3 cluster: superhalogen modulation and spectroscopic characteristics. Spectrochim. Acta A 2020, 237, 118400. (Link)
39) J. Wang, J. Chen, Q. Wei, and S. B. Cheng*, On the dual aromaticity and external field induced superhalogen modulation of the AuSc2 cluster: A computational study. Chem. Phys. Lett. 2020, 754, 137767. (Link)
38) J. Li, Y. Zhao, Y. F. Bu(undergraduate), J. Chen, Q. Wei and S. B. Cheng*, On the theoretical construction of Nb2N2-based superatoms by external field strategies. Chem. Phys. Lett. 2020, 754, 137709. (Link)
37)Y. Zhao, J. Chen, H. Yang, Q. Wei* and S. B. Cheng*, A density functional theory calculation on the geometrical structures and electronic properties of Ag19 under the oriented external electric field. Chem. Phys. Lett. 2020, 754, 137703. (Link)
36) J. Chen, Q. Wei, H. Yang, and S. B. Cheng*, On the structures, electronic properties, and superhalogen regulation of the MnB6− clu6ster: A density functional theory investigation. Chem. Phys. Lett. 2020, 754, 137723. (Link)
35) L. Xue, X. Song, Y. Feng, S. Cheng, G. Lu, and Y. Bu*, General Dual-Switched Dynamic Singlet Fission Channels in Solvents Governed Jointly by Chromophore Structural Dynamics and Solvent Impact: Singlet Prefission Energetics Analyses. J. Am. Chem. Soc. 2020, 142, 17469-17479. (Link)
34) H. Zhang, H. Huang, L. Gao, Q. Fu, S. B. Cheng and Y. Bu*, Magnetic Dioxygen Clathrate Hydrates: A Type of Promising Building Blocks for Icy Crystalline Materials. J. Phys. Chem. C 2020, 124, 10669-10678. (Link)
33) Y. Song, H. C. Huang, W, Lu, N. Li, J. Su, S. B. Cheng, Y. Lai*, J. Chen*, J. Zhan, Ag@WS2 quantum dots for Surface Enhanced Raman Spectroscopy: Enhanced charge transfer induced highly sensitive detection of thiram from honey and beverages. Food Chemistry 2020, 128570. (Link)
32) N. Li, R. Li, Y. Song, L. Ma, C. Gao, L. Li, S. B. Cheng, X. Zhang, J. Chen* and J. Zhan*, Caramelized carbonaceous shell-coated γ-Fe2O3 as a magnetic solid-phase extraction sorbent for LC-MS/MS analysis of triphenylmethane dyes. Microchimica Acta 2020, 187, 371. (Link)
2019:
31) J. Li, H. C. Huang, J. Wang, Y. Zhao, J. Chen, Y. Bu and S. B. Cheng*, Polymeric tungsten carbide nanoclusters: structural evolution, ligand modulation, and assembled nanomaterials, Nanoscale, 2019, 11, 19903-19911.
30) J. Wang, Y. Zhao, J. Li, H. C. Huang, J. Chen, and S. B. Cheng*, Unveiling the electronic structures and ligation effect of the superatom-polymeric zirconium oxide clusters: a computational study. Phys. Chem. Chem. Phys. 2019, 21, 14865-14872.
29) J. D. Huang, K. Yu, X. Huang, D. Chen, J. Wen, S. Cheng, and H. Ma, Theoretical study of charge-transport and optical properties of organic crystals: 4,5,9,10-pyrenediimides, IUCrJ 2019, 6, 603-609.
28) D. P. Yang, Q. L. Zhang, X. Y. Song, and S. B. Cheng, Modulating mechanism of N-H-based excited-state intramolecular proton transfer by electron-withdrawing substituent at aromatic para-position, Chem. Phys. Lett. 2019, 730, 76-83.
27) Q. Zhao, X. Yang, D. Yang, and S. Cheng, Photoinduced excited state dynamical behavior and ESIPT mechanism for 2-(2-hydroxy-3,5-dimethyl-phenyl)-benzooxazole-5-carboxylicacid molecule, Chem. Phys. Lett. 2019, 730, 485-490.
26) D. Yang, T. Zhang, M. Jia, and S. Cheng, Modulating NeH-based excited-state intramolecular proton transfer by different electron-donating/withdrawing substituents in 2-(2’-aminophenyl) benzothiazole compounds, Chem. Phys. Lett. 2019, 724, 57-66.
25) Q. Zhang, T. Zhang, S. Cheng, G. Yang, M. Jia, and X. Song, A detailed theoretical simulation about the excited state dynamical process for the novel (benzo[d]thiazol-2-yl)-5-(9H-carbazol-9-yl)phenol molecule, J. Phys. Org. Chem. 2019, 32, e3942.
24) J. Chen, H. Yang, J. Wang, and S. B. Cheng*, Probing the Geometric and Electronic Structures of the Monogadolinium Oxide GdOn-1/0 (n=1-4) Clusters, J. Phys. Chem. A 2018, 122, 8776-8782.
23) J. Chen, H. Yang, J. Wang, and S. B. Cheng*, Theoretical investigations on the d-p hybridized aromaticity, photoelectron spectroscopy and neutral salts of the LaX2- (X = Al, Ga, In) clusters, Spectrochim. Acta A, 2018, 203, 132-138.
22) J. D. Huang, J. Zhao, K. Yu, X. Huang, S. B. Cheng, and H. Ma, Theoretical study of charge-transport and optical properties of indeno[1,2-b] fluorene-6,12-dione-based semiconducting materials, Acta Crystallogr. B 2018, 74, 705-711.
21) H. Zhang, Q. Luo, S. Cheng, Q. Fu and Y. Bu, Unique Solvating Effect in Azabenzene Clathrate Hydrates, J. Phys. Chem. C 2018, 122, 28466-28477.
20) C. Zhang, Q. Luo, S. Cheng, and Y. Bu, Unusual Indirect Nuclear Spin-Spin Exchange Coupling through Solvated Electron, J. Phys. Chem. Lett. 2018, 9, 689-695.
19) S. B. Cheng*, C. L. Harmon, H. Yang, and A. W. Castleman, Jr.*, Electronic structure of the diatomic VO anion: A combined photoelectron-imaging spectroscopic and theoretical investigation. Phys. Rev. A 2016, 94, 062506.
18) Cuneyt Berkdemir, K. Don Dasitha Gunaratne, Shi-Bo Cheng, and A. W. Castleman, Jr.*, Photoelectron imaging spectroscopy of niobium mononitride anion NbN−, J. Chem. Phys. 2016,145, 034301.
17) Shi-Bo Cheng, Cuneyt Berkdemir, and A. W. Castleman, Jr.*, Mimicking the Magnetic Properties of Rare Earth Elements using Superatoms. Proc. Natl. Acad. Sci. U. S. A. 2015, 112, 4941-4945.
16) Shi-Bo Cheng, and A. W. Castleman, Jr*., Direct Experimental Observation of Weakly-bound Character of the Attached Electron in Europium Anion. Sci. Rep. 2015, 5,12414 (DOI: 10.1038/srep12414).
15) Shi-Bo Cheng, Cuneyt Berkdemir, Joshua J. Melko, and A. W. Castleman, Jr.*, S-P Coupling Induced Unusual Open-Shell Metal Clusters. J. Am. Chem. Soc. 2014, 136, 4821-4824.
14) Shi-Bo Cheng, Cuneyt Berkdemir, and A. W. Castleman, Jr.*, Observation of d–p Hybridized Aromaticity in Lanthanum-doped Boron Clusters. Phys. Chem. Chem. Phys. 2014, 16, 533-539.
13) Shi-Bo Cheng, and A. W. Castleman, Jr.*, Joint Photoelectron Imaging Spectroscopic and Theoretical Characterization on the ElectronicStructures of the Anionic and Neutral ZrC2 Clusters. J. Phys. Chem. A 2014, 118, 6935–6939.
12) Cuneyt Berkdemir, Shi-Bo Cheng, and A. W. Castleman, Jr.*, Assigningthe mass spectrum of NbN-: Photoelectron imaging spectroscopy and nominal-mass counterpart analysis. Int. J. Mass Spectrom. 2014, 365-366, 222-224.
11) Shi-Bo Cheng, Cuneyt Berkdemir, Joshua J. Melko, and A. W. Castleman, Jr.*, Probing the Electronic Structures and Relative Stabilities of Monomagnesium Oxide Clusters MgOx–and MgOx (x = 1–4): A Combined Photoelectron Imaging and Theoretical Investigation. J. Phys. Chem. A 2013, 117,11896–11905.
10) Can-Hua Zhou, Shi-Bo Cheng, Hong-Ming Yin, and Guo-Zhong He, Formation of Hydroxyl Radical from the Photolysis of Salicylic Acid. J. Phys. Chem. A 2011, 115,5062–5068.
9) Shi-Bo Cheng, Peng Song, Song-Qiu Yang, Hong-Ming Yin, and Ke-Li Han, Fluorescenceand solvent-dependent phosphorescence studies of o-nitrobenzaldehyde: A combined experimental and theoreticalinvestigation. Phys. Chem. Chem. Phys., 2010, 12, 9067-9074.
8) Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, Ju-Long Sun, and Ke-Li Han, Photolysisof o-Nitrobenzaldehyde in the Gas Phase: A New OH Formation Channel. ChemPhysChem, 2009, 10, 1135-1142.
7) Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, Ju-Long Sun, and Ke-Li Han, OH produced from o-nitrophenol photolysis: A combined experimental and theoreticalinvestigation. J. Chem. Phys., 2009, 130, 234311.
6) Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, and Ke-Li Han, Theoretical study of the conformers of n-butyl nitrite and their dissociationpathways leading to OH formation. Chem. Phys. Lett., 2009, 481, 39-45.
5) Can-Hua Zhou, Shi-Bo Cheng, Ju-Long Sun, Hong-Ming Yin, Ke-Li Han, and Guo-Zhong He, Dynamics of OH formation in the photodissociation of o-nitrobenzoic acid at 295 and 355 nm. J. Phys. Chem. A, 2009, 113,4923-4929.
4) Can-Hua Zhou, Shi-Bo Cheng, Hong-Ming Yin, and Guo-Zhong He, Detection of OH radical in thephotodissociation of p-aminobenzoic acidat 266 nm. Chin. J. Chem. Phys., 2009, 22, 681-685.
3) Can-Hua Zhou, Shi-Bo Cheng, Ju-Long Sun, Hong-Ming Yin, Ke-Li Han, and Guo-Zhong He, Photodissociation dynamics of benzenesulfonicacid at 266 nm: OH detection by laser-induced fluorescence. Chem. Phys. Lett., 2008, 466,27-31.
2) Qiang Wei, Ju-Long Sun, Xian-Fang Yue, Shi-Bo Cheng, Can-Hua Zhou, Hong-Ming Yin, and Ke-Li Han, OH Fragment from Benzoic Acid Monomer Photolysis: Threshold andProduct State Distribution. J. Phys. Chem. A, 2008, 112, 4727-4731.
1) Xian-Fang Yue, Ju-Long Sun, Can-Hua Zhou, Shi-Bo Cheng, Hong-Ming Yin, and Ke-Li Han, Photodissociation dynamics of n-butyl nitrite at 266 nm: Internalstate distributions of nascent NO fragments. Chem. Phys. Lett., 2008, 452,14-19.
中国科学院大连化学物理研究所 博士生
辽宁大学 应用化学 学士
辽宁省实验中学
宾夕法尼亚州立大学
山东大学化学与化工学院
