DFT Modeling

Research Summary CZ

DFT Modeling
Zhang’s research is focused on theoretical modelling and computer simulation for physics and chemistry in materials at different scales and under various external conditions. Research interests include developing novel ab initio methods for quantum systems driven out of equilibrium (such as molecular scale systems under external finite bias or in laser fields), computational understanding and designing of novel high-performance catalysts for various chemical reactions, charge and/or spin transport at nanoscale systems, and computational modelling of interesting physics/chemistry in low-dimensional materials. In recent years, Zhang’s group has developed a few ab initio theories /approaches and computational packages that significantly extends the capability of conventional computational methods. One example is the so-called Steady-State Density Functional Theory (SS-DFT) that describes the charge/spin transport in nonequilibrium quantum systems. [1] Another example is the combination of Time-Dependent DFT (TDDFT) and DFT based self-consistent Tight-Binding approaching (DFTB) for calculations of optical properties of large clusters. [2] As to catalysis research, Zhang was among the earliest ones to theoretically study heterogeneous catalytic activity of supported ultra-thin films [3] and graphen based systems [4-6].

[1] S. Liu, A. Nurbawono, and C. Zhang. "Density functional theory for steady-state nonequilibrium molecular junctions." Scientific Reports 5 (2015): 15386.
[2] A. Nurbawono, S. Liu, and C. Zhang, "Modeling optical properties of silicon clusters by first principles: From a few atoms to large nanocrystals." The Journal of Chemical Physics 142 (2015): 154705.
[3] C. Zhang, B. Yoon, and U. Landman. "Predicted oxidation of CO catalyzed by Au nanoclusters on a thin defect-free MgO film supported on a Mo(100) surface." Journal of the American Chemical Society 129 (2007): 2228.
[4] Y.H. Lu, M. Zhou, C. Zhang, and Y.P. Feng. "Metal-embedded graphene: a possible catalyst with high activity." The Journal of Physical Chemistry C 113 (2009): 20156.
[5] M. Yang, M. Zhou, A. Zhang, and C. Zhang. "Graphene oxide: An ideal support for gold nanocatalysts." The Journal of Physical Chemistry C 116 (2012): 22336.
[6] N. Guo, K.M. Yam, and C. Zhang. "Substrate engineering of graphene reactivity: towards high-performance graphene-based catalysts." npj 2D Materials and Applications 2 (2018): 1.