Paired, single-atom catalysts for fuel cell reactions

Michelle Hunter     

Research Assistant, Bernhardt group, AIBN


Abstract: Paired, single-atom catalysts have been shown to demonstrate synergistic effects computationally and experimentally which enable them to outperform the benchmark catalyst, Pt/C, for fuel cell and electrolysis cell reactions, notably the oxygen reduction reaction (ORR) and hydrogen evolution reaction (HER). We employ density functional theory methods to explore the electronic factors affecting catalytic activity in an effort to rationalise trends in the performance of materials which are promising candidates for the next generation of electrocatalysts. We establish that the local tuning of paired catalysts allows for the reactivity of metal atoms to be modified for desirable reactivity.


Bio: Michelle is currently a research assistant in the Bernhardt Group at the AIBN, whose research interests lie in the catalysis of electrochemical reactions for energy applications. She graduated with a BSc (Hons) in Chemistry from the University of Queensland in 2018, receiving the UQ Faculty of Science’s Future Superstars Award.



2D Gas Sensors with High Sensitivity and Selectivity: Insight from Theoretical Simulations

Liangzhi Kou    

Senior Lecturer, QUT


Abstract: Toxic gas detection and capture are two important topics, which are highly related with human health and environments. Recent investigations have suggested two‐dimensional (2D) materials to be as ideal candidates for gas sensing and capturing due to the large surface–volume ratio and reactive surface. Here, theoretical simulations based on first‐principles calculations have identified monolayer black phosphorene exhibits superior sensing performance that rivals or even surpasses that of other 2D materials such as graphene and MoS2. Due to the structural anisotropy, the I–V relation exhibits distinct responses with a marked change of the I–V relation along either the armchair or the zigzag directions. We also developed the feasible approaches to modulate the gas sensing behaviors. For example, external strain deformation can well control the behavior of gas adsorption on MoS2. Beside the mechanical approach, the intrinsic polarization in Janus MoSSe can also act as an effective method to improve the gas sensitivities, where the gases have different adsorption behaviors at opposite surfaces. Finally, we demonstrated the reversible gas sensing in 2D ferroelectric materials.


Bio: Dr. Liangzhi Kou received his PhD in 2011 from Nanjing University of Aeronautics and Astronautics. He was an Alexander von Humboldt Fellow at the Bremen Center of Computational Materials Sciences (BCCMS) in Germany during 2012–2014, a Research Associate at UNSW Australia in 2014, and ARC-DECRA fellow during 2015-2018. He has been a Lecturer at Queensland University of Technology since 2015, and promoted to senior lecturer at 2018. He now build a small research group with 2 phd students, and several visiting students. His research mainly focuses on computational discovery and design of novel 2D materials for energy applications and 2D topological insulators.



AIBN Seminar Room