The Potential Application Of Two Dimensional Material In Gas Sensing And Catalysis

In this paper,the application of two dimensional materials in gas sensing is studied by using density functional theory and theoretical calculation method,and the potential application in methane activation is explored by analyzing the gas sensing mechanism.The main research results are as follows:In recent years,C₃B monolayer has attracted much attention because of its potential application in many fields.Therefore,this paper explores its application as a gas sensor.Since C₃B synthesized in experiment is usually C excess,we studied theoretically the adsorption behavior of common gases and toxic gases in the atmosphere on C₃B with C excess,and compared it with that on pure C₃B.The results show that only NO,NO₂,CO and NH₃ can be adsorbed on C_3+xB.Among them,CO and NH₃,NO and NO₂ are adsorbed in the B atom position of C_3+xB and doped C₁ atom position respectively.In addition,C_3+xB has high selectivity for NO and NO₂ in the whole adsorption system regardless of the presence of CO,NH₃ and other gases.In addition,it is found that the adsorbed gas on C_3+xB can be removed by injecting electrons into the system.Based on these results,it is shown that C₃B with C excess is a kind of NO₂ and NO gas sensor with high sensitivity and selectivity.At present,the experiment has successfully prepared a new two dimensional material MnBF.Based on the density functional theory,this paper studies the potential application of MnBF as a gas sensor.We theoretically study the adsorption of common gases and toxic gases in the atmosphere at different sites on the surface of MnBF and different rotation directions of gas molecules,and calculate the adsorption gas molecular distance m from the final optimization results The nearest distance of the surface of MnBF,and the charge transfer and density of states of different gases adsorbed on MnBF were calculated.The results show that the two dimensional material MnBF can be used as a gas sensor material with high sensitivity and selectivity for NO.It has been proved that methane activation is of great significance for obtaining clean energy.In this paper,by analyzing the interaction mechanism between two dimensional materials and methane,a new catalytic material of transition metal element boron complex was designed.The transition metal element boron complex was applied to the cleavage of C-H bond in methane,and the possibility of transition metal element in the fourth period as this new catalyst was calculated.It is found that the thermodynamic analysis is not feasible for Mn,Ni and Cu to catalyze the cleavage of C-H bond in methane,while other transition metal elements such as Sc to Co show high catalytic activity due to their small reaction energy barriers.Based on these results,we can conclude that transition metal boron complexes can be used as catalyst materials for methane activation.