Magnetization effect of Mn-embedded in C2N on hydrogen adsorption and gas-sensing properties: Ab-initio analysis
Magnetization effect of Mn-embedded in C2N on hydrogen adsorption and gas-sensing properties: Ab-initio analysis
复制标题
DOI：
10.1016/j.apsusc.2020.147970
复制
发表时间：
2021-01-30
影响因子：
6.7
通讯作者：
Tit, Nacir
中科院分区：
文献类型：
--
作者：
Mushtaq, Muhammad;Khan, Saba;Tit, Nacir
采用密度泛函理论（DFT）研究了磁矩对C2N中mn的氢吸附和气敏性能的影响。重点研究了磁化和二聚化对吸附性能的影响。考虑了两种不同的嵌入结构：(i)单原子催化剂（SAC）： 1Mn@C2N；二聚体原子催化剂（DAC）： Mn-2@C2N。结果表明，H-2分子在SAC和DAC上均表现出弱分子解离的化学吸附过程。化学吸附对电子结构的影响是如此之大，以至于在SAC和DAC中，DOS在费米能级附近破碎，分别出现了0.11 eV和0.20 eV量级的小间隙。这些变化将表现在增强的传感器响应上。基于化学吸附引起的电子和磁性能的巨大变化和较低的恢复时间（即tau）
Density functional theory (DFT) has been employed to investigate the effect of magnetic moment on the hydrogen adsorption and gas-sensing properties in Mn-embedded in C2N. Special focus was given to the effects of both magnetization and dimerization on the adsorption properties. Two distinct configurations of embedment were considered: (i) Single atom catalyst (SAC): 1Mn@C2N; and (ii) Dimer atom Catalyst (DAC): Mn-2@C2N. The results showed that the H-2 molecule to exhibit chemisorption processes on both SAC and DAC with weak molecular dissociation. The effect of chemisorption on the electronic structure is so enormous to the extent that the DOS got fragmented near Fermi level with opening of small gaps of order 0.11 eV and 0.20 eV in SAC and DAC, respectively. Such changes would be manifested in enhanced sensor responses. Based upon the huge changes in electronic and magnetic properties induced by the chemisorption and the low recovery time (i.e., tau