High-throughput calculation and analysis of surface corrosion resistance of doped stainless steel for bipolar plates in fuel cell
Via high-throughput first principle calculations based on density functional theory(DFT),doping elements that can improve the corrosion resistance of stainless steel bipolar plates'passivation layer in PEMFCs working environment were screened.Calculation models were constructed based on the(10 12)facet of Cr2O3,and 48 elements were doped and 228 doping structures were considered.According to the doping structure and displacement energy,the doping elements were divided into 4 doping types,so that different adsorption and va-cancy schemes were adopted.Then the effects of each doping element on the work function,F adsorption energy and Cr/O vacancy formation energy were calculated.The calculation result shows that C,N,In,and Ru can im-prove all the corrosion resistance parameters of the stainless steel passivation layer;Au,Rh,Pt,Ir,Co and Ni can also effectively improve the corrosion resistance,but there are problems such as price or harm to the proton membrane;Ag,Cu,Sn,and Ge can inhibit vacancy formation and F adsorption,but reduce the work function;Zn can improve the work function and inhibit F adsorption.In addition,the calculation of the electronic density of states shows that the stable bonding formed between the doping atom and the Cr atoms is an important factor for the improvement of the corrosion resistance parameters.
国家科技期刊平台
NSTL
万方数据
维普
