WP2.6 Modelling of hydrogen in new materials
- Aguey-Zinsou, K.F., Shevlin, S.A. and Guo, Z.X. (2009). Reactive hydrogen desorption from intermixed ammonia borane and MgH2. Journal of Materials Chemistry. Submitted
- Guo, Z.X., Shang, C. and Aguey-Zinsou, K.F. (2008). Materials challenges for hydrogen storage. Journal of European Ceramic Society, 28, pp.1467-1473.
- Lei, Y., Shevlin, S.A., Wenguang, Z. and Guo, Z.X. (2008). Hydrogen-induced magnetization and tunable hydrogen storage in graphitic structures. Physical Review B, 77, pp.134114.
- Li, S.F., Lu, H., Li, P., Yang, Z. and Guo, Z.X. (2008). First-principles local density approximation (generalized gradient approximation) +U study of catalytic CenOm clusters: U value differs from bulk. Journal of Chemical Physics, 128, pp.164718.
- Lillo-Rodenas M A, Guo Z X, Aguey-Zinsou K F, Cazorla-Amorós D and Linares-Solano A. (2008). Effect of different carbon materials on hydrogen sorption of MgH2. Carbon, 46, pp.126-137.
- Shevlin, S.A. and Guo, Z.X. (2009). Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials. Chemical Society Reviews, 38, pp.211.
- Shevlin, S.A., Guo, Z.X., van Dam, H.J.J., Sherwood, P., Catlow, C.R.A., Sokol, A.A. and Woodley, S.M. (2008). Strucutre, Optical Properties and Defects in Nitride (III-V) nanoscale cage clusters. Phys. Chem. Chem. Phys., 10, pp.1944-1959.