Institut des Sciences Chimiques de Rennes, UMR 6226 CNRS, Université de Rennes 1-Ecole Nationale Supéreure de Chimie de Rennes, Avenue du Général Leclerc, CS 50837, 35708 Rennes, France.
Dalton Trans. 2013 Jun 14;42(22):8124-31. doi: 10.1039/c3dt50217a. Epub 2013 Apr 15.
Structural investigations on vanadium phosphates, which are extensively used as catalysts in industry, often resulted in important advances in the understanding of the mechanisms driving the catalytic oxidation of light hydrocarbons. Layer translations in the two lamellar vanadium phosphates α1- and α2-VOPO4 phases identified during the catalysis were investigated by the combination of first-principles calculations, synchrotron X-ray powder diffraction, single-crystal X-ray diffraction and solid-state NMR. This analysis reveals an important feature: the α1-form is the only polymorph of VOPO4 to exhibit layer translations that prevent the formation of infinite VO6 chains. A detailed investigation of this structural characteristic in vanadium phosphates reveals the correlation between the presence of infinite VO6 chains and the catalytic performances of related phases.
层状磷酸钒广泛应用于工业催化剂，对其结构的研究常常有助于深入理解轻烃催化氧化的反应机理。在催化过程中发现的两种层状磷酸钒 α1-和 α2-VOPO4 相的层错可以通过第一性原理计算、同步辐射 X 射线粉末衍射、单晶 X 射线衍射和固态 NMR 的组合进行研究。这一分析揭示了一个重要特征：只有 α1 相的 VOPO4 具有阻止形成无限 VO6 链的层错，从而表现出层错。对磷酸钒这一结构特性的详细研究揭示了无限 VO6 链的存在与相关相的催化性能之间的关联。
