吉布斯自由能
催化作用
氮气
吸附
无机化学
MXenes公司
化学
过渡金属
兴奋剂
活化能
氧化还原
密度泛函理论
解吸
限制
材料科学
物理化学
计算化学
纳米技术
热力学
有机化学
光电子学
机械工程
工程类
物理
作者
Heng Luo,Xiao‐Xu Wang,ChuBin Wan,Lu Xie,Minhui Song,Ping Qian
出处
期刊:Nanomaterials
[MDPI AG]
日期:2022-03-25
卷期号:12 (7): 1081-1081
被引量:7
摘要
The possibility of using transition metal (TM)/MXene as a catalyst for the nitrogen reduction reaction (NRR) was studied by density functional theory, in which TM is an Fe atom, and MXene is pure Ti3C2O2 or Ti3C2O2-x doped with N/F/P/S/Cl. The adsorption energy and Gibbs free energy were calculated to describe the limiting potentials of N2 activation and reduction, respectively. N2 activation was spontaneous, and the reduction potential-limiting step may be the hydrogenation of N2 to *NNH and the desorption of *NH3 to NH3. The charge transfer of the adsorbed Fe atoms to N2 molecules weakened the interaction of N≡N, which indicates that Fe/MXene is a potential catalytic material for the NRR. In particular, doping with nonmetals F and S reduced the limiting potential of the two potential-limiting steps in the reduction reaction, compared with the undoped pure structure. Thus, Fe/MXenes doped with these nonmetals are the best candidates among these structures.
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