用密度泛函理论研究H_2PO_2^-在镍催化作用下的氧化过程  

Study on Oxidation Process of H_2PO_2^- with Nickel Catalyst Using Density Functional Theory

作　　者：王美亚 曾跃[1] WANG Mei-ya;ZENG Yue(College of Chemistry and Chemical Engineering, Hunan Normal University, Changsha 410081, China)

机构地区：[1]湖南师范大学化学化工学院,中国长沙410081

出　　处：《湖南师范大学自然科学学报》2018年第2期48-52,共5页Journal of Natural Science of Hunan Normal University

基　　金：国家自然科学基金资助项目(21475043)

摘　　要：用密度泛函理论研究化学镀镍过程中还原剂次磷酸盐(如NaH_2PO_2)在气相和镍上的催化作用下的氧化机理.次磷酸盐中的次磷酸根([H2PO2]-)被氧化成亚磷酸根[HP(OH)O2]-,同时镍离子(Ni^(2+))被还原成单质镍并沉积在基底表面.有关还原剂的氧化过程,目前文献中提出了两种可能的反应机理,即"三配位"和"五配位"中间体机理.研究结果表明,镍的催化作用对该反应的进行起关键性的作用,并且"三配位"中间体氧化机理是[H2PO2]-氧化过程的优势反应机理.The oxidation mechanism of hypophosphite（ [H2PO2]-）, as a Ni-electroless deposition reductant,in gas and with the nickel catalyst was investigated using density functional theory. Hypophosphite is oxidized into phosphite [HP（OH）O2]-and at the same time the nickel ion（ Ni2＋） is reduced into nickel and is deposited on the substrate. Two oxidation mechanisms via 3-coordinate and 5-coordinate intermediates of hypophosphite were proposed in the literature. Our results show that the nickel catalysis plays a key role,and the 3-coordinate intermediate mechanism is predominant in the reaction process for the oxidation of [H2PO2]-.

关 键 词：次磷酸根 氧化 密度泛函理论 镍催化作用 

分 类 号：O643.12[理学—物理化学]