1 六盘水师范学院化学与材料工程学院,六盘水 553004
2 贵州省煤炭洁净利用重点实验室,六盘水 553004
3 贵州大学化学与化工学院,贵阳 550025
通过第一性原理计算,研究在CO或SO2存在下,廉价金属Fe掺杂六方氮化硼(Fe-BN)对N2O还原反应的催化性能。从吸附构型与电子性质分析,发现N2O在Fe-BN的表面自发解离,这是衬底和N2O之间大量电荷转移所致,对N2O的吸附能也远大于CO或SO2,将有利于反应的进行。计算CO、SO2和N2O与O*的反应能垒分别为0.52 eV、1.06 eV和2.61 eV,N2O的反应能垒最高,表明此反应不会发生。Fe-BN对反应产物CO2的吸附较弱,通过反应过程释放的能量便可完成解吸,而反应产物SO3则不能,可见CO作为还原剂更有利。由此得出,Fe-BN是还原N2O的高活性催化剂。本研究为低成本、高活性的基于廉价金属掺杂六方氮化硼催化剂的开发开辟了新的途径。
Fe掺杂 N2O还原 第一性原理计算 BN BN Fe-doped CO CO SO2 SO2 N2O reduction first-principle calculation
Author Affiliations
Abstract
Department of Physics, East China University of Science and Technology, Shanghai 200237, China
A scheme is presented to generate atomic entanglement by detecting the transmission spectrum of a coupled-cavity system. In the scheme, two 3-level atoms are trapped in separate cavities coupled by a short optical fiber, and the atomic entanglement could be realized in a heralded way by detecting the transmission spectrum of the coupled-cavity system.
270.5585 Quantum information and processing 140.3945 Microcavities 020.5580 Quantum electrodynamics Chinese Optics Letters
2015, 13(9): 092701
