【摘 要】
：
On the basis of density functional theory method(GGA-PBE)and ab initio atomistic thermodynamics water dissociative adsorption on the clean and O-pre-covered Fe(110),Fe(100)and Fe(111)surfaces at diffe
【机 构】
：
State Key Laboratory of Coal Conversion,Institute of Coal Chemistry,Chinese Academy of Sciences,Taiy
【出 处】
：
The 15th ICQC International Congress of Quantum Chemistry(第1
论文部分内容阅读
On the basis of density functional theory method(GGA-PBE)and ab initio atomistic thermodynamics water dissociative adsorption on the clean and O-pre-covered Fe(110),Fe(100)and Fe(111)surfaces at different coverage have been computed.
其他文献
利用水热法合成了色胺酮铜(Ⅱ)配合物,单晶衍射结构研究表明,配合物为八面体构型.利用紫外-可见吸收光谱、荧光发射光谱、琼脂糖凝胶电泳法等方法,研究了色胺酮及其铜(Ⅱ)配合物与DNA的作用方式和作用机理.
多维分离具有更高的峰容量和分离能力,近年来得到较大的发展,尤其在环境样品的分析方法发展、蛋白质组学研究以及中药研究中得到广泛的应用.本文以4.6mm×50mm i.d.的Hypersil SiO2正相色谱柱为第一维,4.6mm×250mm i.d.的Kromasil C18反相色谱柱为第二维,通过升高第二维色谱温度的方法增加两维流动相间互溶性的方法构建了定量环-阀切换接口的二维液相色谱系统(NPL
PM2.5has become a serious environmental problem in the world,especially in China.The composition of PM2.5 are complex including inorganic ions(Cl-,Na+,etc.),organic matters(OC/EC) and some water insol
围绕改善色谱分离和提高色谱-质谱检测灵敏度的目标,分别设计、合成了具有荧光特性和分子内正电荷(罗丹明类,质谱增敏)的衍生化试剂(包含稳定同位素标记衍生化试剂),用于脂肪酸、神经递质、脂质化合物等的靶向、高灵敏LC-荧光检测或LC-MS质谱分析应用.化学衍生化能够为色谱分离和质谱定性定量检测带来良好效果.针对复杂生物基质样品中低含量成分分析的需求,同时为解决常规色谱-质谱分析中遇到的LC紫外/荧光检
Detailed knowledge of the structures of gold nanoparticles on ceria surface is of fundamental importance to understand their extraordinary activities in catalysis.
The oxidation of 2,2,4,4,5-pentabrominated diphenyl ether(BDE99),a highly detected pollutant in environment,has been investigated both in atmosphere and water solution.
Under the reaction condition of Fe-based Fischer-Tropsch synthesis(FTS),χ-Fe5C2 is one of the most important active iron carbide phases detected experimentally [1-3].
In experiment [1],the bilayer graphene dominates over 89％ of the whole substrate on Ni1Cu9 surface.It is hard to observe the growth process of uniform bilayer graphene.
Water-gas shift(WGS),a key step in the conversion of fossil fuel to hydrogen,is of particular importance because of its potential use in supplying hydrogen for low temperature fuel cells.
Transition metal oxide is one of important heterogeneous catalysts for NO reduction.In this work,we studied the NO reduction by CO on the predominantly expose Co3O4(110)-B surface by density functiona