Origin of Photocatalytic Activity of BiPO4: the First-principles Calculations

来源 :结构化学 | 被引量 : 0次 | 上传用户:aishangliuning
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Geometric and electronic structures of three polymorphs of BiPO_4(m MBIP, n MBIP and HBIP) have been investigated by the first-principles calculations. The results show that PO_4 tetrahedron in n MBIP is distorted most, and m MBIP possesses minimum effect
其他文献
Two bifunctional amines, 4-(2-aminoethyl)morpholine and histamine, were heated with Pbb and Bil3 in concentrated HI aqueous solution to give one-dimensional (ID
期刊
Two novel heteronuclear manganese-dysprosium complexes have been synthesized and characterized, both of which contain a [Mn2Dy2O2] core ligated by eight But CO2
Hydrothermal reactions of 5-(tetrazol-5-yl) isophthalic acid with cadmium nitrate/praseodymium nitrate led to two complexes of [Cd_3(TZI)_2(H2_O)_(11)]_n(1) and
首先构造了一个与坐标变换无关的机构连杆曲线轨迹描述函数,然后对其进行傅里叶变换,通过提取一定数量的傅里叶级数来精确描述任一机构的连杆运动轨迹曲线。接着,给出了定量描述
针对轴承锥滚子表面裂纹涡液自动检验仪中圆锥滚子表面展开这一关键问题,应用螺旋共轭轴理论,建立了一种快速、简便的数学模型;推导出圆锥滚子与展开轮之间啮合的数学表达式。得
尝试使用混凝土块作为冲蚀试并研究其性能,利用水下环境模拟试验装置进行了高围压射冲蚀试验。研究了靶距,冲蚀时间、、射流压力及模拟水深对水下射流性能的影响关系,较全面地揭
The title compound 2-[2-(4-fluorobenzylidene)hydrazinyl]-4-(1-methyl-1 H-indol-3-yl)thieno[3,2-d] pyrimidine(8) was synthesized by the condensation of 4-fluorob
研究了康卡斯特连续矫直曲线,指出了该曲线与连铸机基本圆弧段的连接点存在着曲率突变。给出了改进的康卡斯特连续矫直曲线。改进后的曲线在连接点上没有曲率突变,是一条真正的