Density Functional Study of the C Atom Adsorption on the α-Fe2O3 (001) Surface |
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引用本文: | 董长青,张晓磊,杨勇平.Density Functional Study of the C Atom Adsorption on the α-Fe2O3 (001) Surface[J].结构化学,2011,30(1):17-24. |
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作者姓名: | 董长青 张晓磊 杨勇平 |
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作者单位: | National Engineering Laboratory for Biomass Power Generation Equipment;North China Electric Power University; |
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基金项目: | Project supported by the Foundation for Key Program of Ministry of Education (Nos.108033 and 107119); State Key Development Program for Basic Research of China (No.2009CB219801); the National High Technology Research and Development Program of China (No.2008AA05Z302); NNSFC (No.50976032); NSF of Beijing (No.3101001); the Specialized Basic Research Fund for Center Higher Education (No.09ZG03); Doctor Fund of North China Electric Power University (No.200822015) |
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摘 要: | The adsorption of C atoms on the α-Fe2O3(001) surface was studied based on density function theory(DFT) ,in which the exchange-correlation potential was chosen as the PBE(Perdew,Burke and Ernzerhof) generalized gradient approximation(GGA) with a plane wave basis set. Upon the optimization on different adsorption sites with coverage of 1/20 and 1/5 ML,it was found that the adsorption of C atoms on the α-Fe2O3(001) surface was chemical adsorption. The coverage can affect the adsorption behavior greatly. Under low coverage,the most stable adsorption geometry lied on the bridged site with the adsorption energy of about 3.22 eV;however,under high coverage,it located at the top site with the energy change of 8.79 eV. Strong chemical reaction has occurred between the C and O atoms at this site. The density of states and population analysis showed that the s,p orbitals of C and p orbital of O give the most contribution to the adsorption bonding. During the adsorption process,O atom shares the electrons with C,and C can only affect the outermost and subsurface layers of α-Fe2O3;the third layer can not be affected obviously.
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关 键 词: | Fe2O3 原子吸附 表面吸附 密度泛函 密度函数理论 广义梯度近似 覆盖率 化学吸附 |
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