Experimental and Theoretical Study of the Reactions between Vanadium Oxide Cluster Cations and Water

被引：36

作者：

Ma, Jia-Bi ^{[1
,2
]}

Zhao, Yan-Xia ^{[1
]}

He, Sheng-Gui ^{[1
]}

Ding, Xun-Lei ^{[1
]}

机构：

[1] Chinese Acad Sci, Inst Chem, BNLMS, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China

[2] Chinese Acad Sci, Grad Sch, Beijing 100039, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 09期

基金：

中国国家自然科学基金;

关键词：

GAS-PHASE OXIDATION; GAUSSIAN-BASIS SETS; VIBRATIONAL SPECTROSCOPY; MOLECULAR-STRUCTURES; SMALL ALKANES; ATOMS LI; CHEMISTRY; ACTIVATION; INSIGHTS; SILICA;

D O I：

10.1021/jp300279u

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Vanadium oxide cluster cations VxOy+ (x = 2-6) are prepared by laser ablation and are reacted with D2O in a fast flow reactor under room temperature conditions. A time-of-flight mass spectrometer is used to detect the cluster distribution before and after the reactions. Observation of the products (V2O5)(1-3)D+ indicates the deuterium atom abstraction reaction (V2O5)(1-3)(+) + D2O -> (V2O5)(1-3)D+ + OD. In addition, significant association products (V2O5)(1-3)D2O+ are also observed in the experiments. Density functional theory calculations are performed to study the reaction mechanisms of V4O10+ with H2O. The calculated results are in agreement with the experimental observations and indicate that H2O is dissociatively rather than molecularly adsorbed in V4O10H2O+ complex.

引用

页码：2049 / 2054

页数：6

共 68 条

[1] Reactions and thermochemistry of small transition metal cluster ions [J].