Pu Mingjie, Guo Yufeng, Guo Wanlin
State Key Laboratory of Mechanics and Control of Mechanical Structures, MOE Key Laboratory for Intelligent Nano Materials and Devices, College of Aerospace Engineering, Nanjing University of Aeronautics and Astronautics, Nanjing, 210016, China.
Nanoscale Horiz. 2022 Oct 24;7(11):1404-1410. doi: 10.1039/d2nh00318j.
By screening 56 magnetic 2D monolayers through first-principles calculations, it was found that 8 magnetic 2D monolayers (CoO, FeO, FeSe, FeTe, VS, VSe, VTe and CrSe) can bind O*, OH* and OOH* intermediates of the oxygen evolution reaction (OER), in which the overpotentials of CoO, FeO, VSe, and VTe monolayers are 0.684, 1.107, 0.863 and 0.837 V, respectively. After applying suitable biaxial tensile strains, the overpotentials of CoO, FeO and VTe monolayers are reduced over 40%. In particular, the overpotentials of CoO and VTe monolayers decrease to 0.372 V and 0.491 V under the biaxial tensile strains of 4.0% and 3.0%, respectively, which are comparable to the reported overpotentials of noble metal and low-dimensional materials. Tensile strains modify the potential determining step for the OER and enhance the catalytic activity of metal atoms of magnetic 2D monolayers. Magnetic 2D monolayers could be activated by strain engineering as catalysts for the OER.
通过第一性原理计算对56种磁性二维单分子层进行筛选，发现8种磁性二维单分子层（CoO、FeO、FeSe、FeTe、VS、VSe、VTe和CrSe）能够结合析氧反应（OER）的O*、OH和OOH中间体，其中CoO、FeO、VSe和VTe单分子层的过电位分别为0.684、1.107、0.863和0.837V。施加合适的双轴拉伸应变后，CoO、FeO和VTe单分子层的过电位降低超过40%。特别是，在4.0%和3.0%的双轴拉伸应变下，CoO和VTe单分子层的过电位分别降至0.372V和0.491V，这与报道的贵金属和低维材料的过电位相当。拉伸应变改变了OER的电位决定步骤，并增强了磁性二维单分子层金属原子的催化活性。磁性二维单分子层可通过应变工程作为OER的催化剂被激活。
