1. Lian, Z.; Yang, M.; Jan, F.; Li, Bo*. Machine Learning Derived Blueprint for Rational Design of the Effective Single-Atom Cathode Catalyst of the Lithium–Sulfur Battery. The Journal of Physical Chemistry Letters 2021, 12, 7053–7059.

2. Lian, Z.; Si, C.; Jan, F.; Zhi, S.; Li, Bo*. Coke Deposition on Pt-Based Catalysts in Propane Direct Dehydrogenation: Kinetics, Suppression, and Elimination. ACS Catalysis 2021, 11, 9279–9292. 

3. Zhang, J.; Wang, H.; Wang, L.; Ali, S.; Wang, C.; Wang, L.*; Meng, X.; Li, Bo*; Su, D. S.; Xiao, F. S.*: Wet-Chemistry Strong Metal–Support Interactions in Titania-Supported Au Catalysts. Journal of the American Chemical Society 2019, 141, 2975-2983.

4. Tan, H.; Gu, X.; Kong, P.; Lian, Z.; Li, Bo*; Zheng, Z.*: Cyano group modified carbon nitride with enhanced photoactivity for selective oxidation of benzylamine. Applied Catalysis B: Environmental 2019, 242, 67-75.

5. Lian, Z.; Ali, S.; Liu, T.; Si, C.; Li, Bo*; Su, D. S.*: Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation. ACS Catalysis 2018, 8, 4694-4704.

6. Sun, X.; Han, P.; Li, Bo*; Mao, S.; Liu, T.; Ali, S.; Lian, Z.; Su, D*. Oxidative Dehydrogenation Reaction of Short Alkanes on Nanostructured Carbon Catalysts: A Computational Account. Chemical Communications 2018, 54, 864–875.

7. Liu, T.; Ali, S.; Lian, Z.; Si, C.; Su, D. S.*; Li, Bo*. Phosphorus-Doped Onion-like Carbon for CO 2 Electrochemical Reduction: The Decisive Role of the Bonding Configuration of Phosphorus. Journal of Materials Chemistry A 2018, 6, 19998–20004.

8. Liu, T.; Ali, S.; Li, Bo*; Su, D. S.*: Revealing the Role of sp2@sp3 Structure of Nanodiamond in Direct Dehydrogenation: Insight from DFT study. ACS Catalysis 2017, 7, 3779-3785.

9. Ali, S.; Liu, T.; Lian, Z.; Li, Bo*; Su, D. S.*: The tunable effect of nitrogen and boron dopants on a single walled carbon nanotube support on the catalytic properties of a single gold atom catalyst: a first principles study of CO oxidation. J. Mater. Chem. A 2017, 5, 16653-16662.

10. Hou, T. Z.; Chen, X.; Peng, H. J.; Huang, J. Q.; Li, B. Q.; Zhang, Q.*; Li, Bo*: Design Principles for Heteroatom-Doped Nanocarbon to Achieve Strong Anchoring of Polysulfides for Lithium–Sulfur Batteries. Small 2016, 12, 3283–3291.