AUTHOR=Xiao Beibei , Zhu Hui , Liu HouYi , Jiang XiaoBao , Jiang Qing TITLE=The Activity Improvement of the TM3(hexaiminotriphenylene)2 Monolayer for Oxygen Reduction Electrocatalysis: A Density Functional Theory Study JOURNAL=Frontiers in Chemistry VOLUME=6 YEAR=2018 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2018.00351 DOI=10.3389/fchem.2018.00351 ISSN=2296-2646 ABSTRACT=
Polymer electrolyte membrane fuel cells (PEMFCs) are one of the most prominent clean energy technologies designed to achieve hydrogen utilization and solve problems such as low efficiency and high pollution associated with fossil fuel combustion. In order to bring about PEMFC commercialization, especially for automobile applications, developing high-activity and -selectivity catalysts for the oxygen reduction reaction (ORR) is of critical importance. Based on the density functional theory, the catalytic activity of the conductive, two-dimensional metal–organic frameworks TM3(HITP)2 monolayer (where HITP = hexaiminotriphenylene; TM = Ni, Co, Fe, Pd, Rh, Ru, Pt, Ir, and Os) for ORR has been investigated systematically. Furthermore, the classical volcano curves of the ORR activity, as a function of the OH binding, are found where the Ni, Pd, and Pt located at the weak binding side suffer from the sluggish *OOH formation and prefer the inefficient 2