Study On The Computation Of New Two-Dimensional Electrode Material

In this paper,the adsorption properties of N-doped graphene,P-doped graphene and NP co-doped graphene were studied under the guidance of the first principle.Specifically,by analyzing the stable structure of various graphene systems,the adsorption energy,density of states,energy band of the four intermediates(-O?-O2?-OH?-OOH)in the oxygen reduction(ORR)reaction,bond lengths in the adsorption process,and electrons around the atoms in the system The transfer conditions were calculated to compare the adsorption characteristic of intrinsic graphene.Mixed with N graphene,P graphene compared to the intrinsic graphene for oxygen reduction reaction has excellent performance,but there are still defects and NP were doped graphene combines the advantages of mixed with N P graphene has more than a single doped excellent adsorption performance,and can better realize the fuel cell cathode oxygen reduction reaction catalyst.The micro-electron process in the ORR reaction process was analyzed.The reaction is used to verify our conclusions and judge the feasibility and fluency of the overall reaction to measure the catalytic effect of various graphenes on the oxygen reduction reaction.The results show that the intrinsic graphene has a weak adsorption capacity and little effect on the oxygen reduction reaction.After N and P doping,the adsorption performance is significantly improved,and different graphenes exhibit different characteristics due to different adsorption capacities.The adsorption of P-graphene on the four intermediates is relatively strong,and it plays a good role in the O-O bond cleavage of oxygen molecules in the process of-OOH to-OH conversion in the initial stage of the reaction;The N-doped graphene has a weak adsorption capacity for the four intermediates,so it is helpful in the conversion and desorption of-OH to H20 in the late stage of the reaction,so that the product does not block the reaction channel around the electrode.The co-doped graphene differs from the single-doped graphene in that the adsorption capacities of the four intermediates are different,maintaining high adsorption energy for-OOH and-O2 and low adsorption energy for-OH,which makes NP co-doped graphene can maintain the promotion of O-O bond cleavage by P-doped graphene,and maintain the excellent performance of N-doped graphene for desorption of reaction products.Through the study of the reaction process of different graphene ORRs.the above analysis was confirmed.The free energy of the reaction step before and after co-doping has a large change,the reaction is mooth,and it has better and better catalysis for oxygen reduction than single-doped graphene.