Professor Z. Xiao Guo

Materials and Inorganic Chemistry

Professor Z. Xiao Guo

Address: Room 339, Department of Chemistry, UCL
Phone No: +44 (0)20 7679 7527
Extension: 27527
Photo of Z. Xiao Guo

Research areas of interest include:

  • Syntheses and simulations Materials & nanostructures
  • 1D & 2D structures and catalysts
  • Molecular (H2/CO2) sorption, separation and storage
  • Electrochemical, electronic and photonic structures/ devices
  • Fuel cells / Biofuel cells and biointerfaces


Zheng Xiao Guo Research Image

Our research focuses on multiscale syntheses and simulations of nanostructures and materials for energy/hydrogen generation, storage, energy catalysis, biofuel cells and biointerfaces. Fundamental theories are coupled with ab initio, molecular dynamics, cellular automata and finite element simulations for materials design and discovery, while selected materials are synthesised by mechanochemical alloying, self-assembly, deposition and precipitation methods. Materials systems cover clusters, metals, hydrides, oxides, metal-doped carbon nanostructures, and functional hybrid systems that show desirable properties for clean energy and biomedical applications.

Research Profile

Selected Publications

1) Gadipelli Srinivas, Vaiva Krungleviciute, ZX Guo, and T Yildirim, “Exceptional CO2 capture in a hierarchically porous carbon with simultaneous high surface area and pore volume”, Energy & Env. Sc., 7(2014)335-342.

2) Gadipelli Srinivas, W. Travis, J. Ford, H. Wu, ZX Guo and T. Yildirim, “Nanoconfined ammonia borane in a flexible metal–organic framework Fe–MIL-53: clean hydrogen release with fast kinetics”, J. Mat. Chem. A, 1 (2013) 4167-4172.

3) J.Gu, M.X. Gao, H.G. Pan, Y.F. Liu, B.Li, Y.J. Yang, C. Liang, H.L.Fu, and Z.X. Guo, “Improved Hydrogen Storage Performance of Ca(BH4)2: A Synergetic Effec of Porous Morphology and In-Situ Formed TiO2”, Energy & Env. Sci, 6(2013) 847-858.

4) T. C. Drage, C.E. Snape, L.A. Stevens, J. Wood, J.Wang, A. I. Cooper, R. Dawson, (Z.) X. Guo, C. Satterley and R.N. Irons, “Materials challenges for the development of solid sorbents for post-combustion carbon capture”, J. Mater. Chem., 22 (2012) 2815-2823.

5) S.A. Shevlin and Z.X. Guo (Critical Review, invited as part of the 2009 Renewable Energy Issue), “Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials”, Chem. Soc. Reviews, 38 (2009) 211-225.

6) S.A. Shevlin and Z.X. Guo, “MgH2 Dehydrogenation Thermodynamics: Nanostructuring and Transition Metal Doping”, J. Phys. Chem. C, 117 (2013) 10883-10891.

7) S. A. Shevlin, C. Cazorla, and Z. X. Guo, Structure and Defect Chemistry of Low- and High-Temperature Phases of LiBH4, J. Phys. Chem. C, 116 (2012) 13488-13496.

8) S. A. Shevlin, B. Kerkeni and Z. X. Guo, Dehydrogenation mechanisms and thermodynamics of MNH2BH3 (M = Li, Na) metal amidoboranes as predicted from first principles, Phys. Chem. Chem. Phys., 2011, 13, 7649–7659.

9) Cazorla, C., Shevin, S. A., Guo, Z. X., “Calcium-Based Functionalization of Carbon Materials for CO2 Capture: A First-Principles Computational Study” J Phys. Chem. C 115(2011), 10990-10995.

10) C. Cazorla, S. A. Shevlin and Z. X. Guo, “First-principles study of the stability of calcium-decorated carbon nanostructures”, PHYSICAL REVIEW B 82 (2010) 155454 _2010.

All Publications