【摘要】：基于密度泛函理論考察勃姆石(AlOOH)和氧化鋯(ZrO_2)負(fù)載的鈀團(tuán)簇表面氫分子吸附和解離吸附過程,通過分析一系列不同尺寸的鈀團(tuán)簇上氫吸附能以及氫分子-鈀團(tuán)簇-載體三者之間的電荷轉(zhuǎn)移系統(tǒng)地研究了粒徑效應(yīng)和載體效應(yīng)。結(jié)果表明,頂點位和面位分別是分子吸附和解離吸附的最佳吸附位置。隨著鈀團(tuán)簇粒徑的上升,氫分子吸附能和解離吸附能都下降,載體-鈀團(tuán)簇-被吸附氫三者之間的電荷轉(zhuǎn)移量和方向也改變。氧化鋯載體負(fù)載的鈀團(tuán)簇上分子吸附能和解離吸附能均大于勃姆石載體負(fù)載的鈀團(tuán)簇,說明載體對氫分子吸附過程有重要影響。
[Abstract]:Based on density functional theory (DFT), the adsorption and dissociation of hydrogen molecules on palladium clusters supported by (AlOOH) and ZrO_2 were investigated. The particle size effect and carrier effect were studied systematically by analyzing the adsorption energy of hydrogen on a series of palladium clusters of different sizes and the charge transfer between hydrogen molecule palladium cluster and carrier. The results show that the vertex and surface positions are the best adsorption sites for molecular adsorption and dissociation adsorption respectively. With the increase of the particle size of palladium cluster, the adsorption energy of hydrogen molecule and dissociation energy decrease, and the charge transfer amount and direction between the carrier, palladium cluster and adsorbed hydrogen also change. The adsorption energy and dissociation energy of zirconia supported palladium clusters are higher than those of bauxite supported palladium clusters, indicating that the carrier has an important influence on the adsorption process of hydrogen molecules.
【作者單位】： 化學(xué)工程聯(lián)合國家重點實驗室華東理工大學(xué);
【基金】：國家自然科學(xué)基金項目(21406063,21576081) 中央高校基本科研業(yè)務(wù)費項目(WA1514005)~~
【分類號】：O647.3;O641.1

【參考文獻(xiàn)】

相關(guān)期刊論文 前2條

1 周紅藝,徐新華,汪大，

本文編號：2257587