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Why the Water Adsorbed on Metal Surface Tilted—the Quantum Chemical Study of Water Adsorbed on Al(111)and Cu(100)
Fu Aipinga,Feng Dacheng,Du Dongmei,Wang Huanjie
Author NameAffiliation
Fu Aipinga Department of Chemistry,Qufu Normal University,Qufu 273165 
Feng Dacheng Institute of Theoretical Chemistry,Shandong University,Jinan 250100 
Du Dongmei Department of Chemistry,Qufu Normal University,Qufu 273165 
Wang Huanjie Institute of Theoretical Chemistry,Shandong University,Jinan 250100 
Abstract:
Ab initio molecular method is used to theoretically investigate the interactions of water with theCu(100)and Al(111)surface.Cu5,Al4 and Al10 clusters are used to simulate the different kinds of surfaces.At different basis set level of H2O in adsorption system,the potential energy surface of the HOH plane tilted of three systems are calculated.Without consideration of the d orbitals of the oxygenatom,the optimized structure is the water plane normal to the surface,and the H2Otilting of40o~50 ois found to require smallamount of energy.When the d orbitals of oxygen atom aetaken into account,the calculated structure of adsorbed H2O monomer with an inclined molecular axis such as Cu50o,Al40o is in an agreement with experimental results.The results indicate that the d orbitals of oxygena tom have the critical effect on the structure of the adsorbed H2O monomer.
Key words:  ab initio method,Al(111)surface,Cu(100)surface,Water,Adsorption,Tilt
FundProject:国家自然科学基金(批准号:29673026)资助课题
为什么水在金属表面的吸附构型是倾斜的——水在铜、铝表面吸附的量子化学计算
付爱萍,冯大诚,杜冬梅,王焕杰
摘要:
用量子化学从头算方法,分别以原子簇Cu5、Al4、Al10模拟Cu(100)和Al(111)表面,在不同基组水平上,计算了水在两种金属表面上倾斜吸附的势能面,结果表明:当计算基组中不含氧原子的d轨道时,得到水分子在金属表面垂直吸附的构型,这与实验结果不符;当水中氧原子加极化函数时,水分子倾斜吸附时能量较低,得到与实验相符的吸附构型。这说明水中氧原子d轨道在计算中起着关键作用,在成键过程中有着重要影响。
关键词:  从头计算  Cu(100)表面  Al(111)表面    吸附  倾斜
DOI:10.1088/1674-0068/13/3/307-311
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