论文部分内容阅读
甲醇在Pt3Ni(111)表面分解动力学机理的理论研究
【机 构】
:
江苏第二师范学院生命科学与化学化工学院,江苏,南京,210013
【出 处】
:
第十三届全国量子化学会议
【发表日期】
:
2017年期
其他文献
Intravenous general anesthetics have been used widely to relieve surgical suffering,but available intravenous general anesthetics suffer from tribulations o
会议
氢键是一种重要的非共键价相互作用,广泛存在于蛋白质、核酸等生物体系中。准确快速计算氢键作用强度对计算机模拟蛋白质-核酸分子识别和蛋白质折叠等重要生物过程有重要
Acid-sensing ion channel 1a(ASIC1a)is a cation channel activated by protons and causes Nerve death through central nervous system.Psalmotoxin1 is a gating m
会议
Here we report on the magnetic properties and electronic structures of Cr2M'C2T2(M'=Ti,or V; T=O,OH,or F)systems investigated by means of first-principles c
会议
A theoretical design and investigation on polyoxometalate-based organic-inorganic hybrids for dye-se
Dye-sensitized solar cells(DSSCs)have attracted increasing attention for their ability,which can convert solar light to electricity as well as their easy pr
会议
A DFT study on the mechanism of the [2+4] annulation of enals with α-amethylene cycloalkanones via N
In this work,the reaction mechanism of NHC-catalyzed [2+4] annulations reaction between enals and α-amethylene cycloalkanones [1] has been investigated usi
会议
The DFT Studies to Mechanisms of the Cationic Cobalt(Ⅲ)Catalyzed Regioselective Intermolecular Cycli
The detailed mechanisms of the cationic cobalt(Ⅲ)catalyzed indole synthesis from the regioselective intermolecular cyclization of N-nitrosoanilines with al
会议
表面实验结果表明单原子Pt 催化剂Pt1/Cu(111)较Cu(111)表面具有更加优良的催化甲酸分解的产氢性能,但其本质原因不十分清楚。本文采用周期性密度泛函理论研究了甲酸在Cu(
The reaction of CH2=CHCOOH with O(3P)has been investigated by density functional theory.The geometries of reactant,intermediates,transition states and produ
会议