H在DBA表面上的化学吸附能计算

Calculation of Chemisorption Energy of H on DBA Surface

采用Ｅｉｎｓｔｅｉｎ－Ｓｃｈｒｉｆｆｅｒ化学吸附理论和复能积分技术在平均了矩阵近似（ＡＴＡ）下计算了氢原子在无序二元合全（ＤＢＡ）ＣｕｘＡｕ１－ｘ，，ＣｕｘＰｔ１－ｘ，ＮｉｘＡｕ１－ｘ和ＮｉｘＰｔ１－ｘ表面上的化学吸附能．计算结果表明：（１）Ｈ／ＣｕｘＡｕ１－ｘ和Ｈ／ＮｉｘＡｕ１－ｘ系统的化学吸附能分别随着ＣＵ浓度和Ｎｉ浓度的增加而减小；（２）对于Ｈ／ＣｕｘＰｔ１－ｘ系统，在Ｘ＝０．４处化学吸附最稳定；（３）Ｈ在ＮｉｘＰｔ１－ｘ表面上的化学吸附在Ｘ＝０．２处是不稳定．

The chemisorption theory of Einstein and Schriffer and the technique of complex-energy intrgration are used to calculate the chemisorption energies of hydrogen on the CuxAu1-x., CuxPt1-x, NixAu1-x and NixPt1-x disordered binary alloys, The calculated results show that (1) for the systems of H/CuxAu1-x and H/NixAu1-x the chemixorption ener gies decrease with the increase of the CU and Ni concentration respectively and,(2) for the system of H/CuxPt1-x, the chemisorption is most stable at the contrition x=0.4,and (3)for the system of H/NixP1-x, the more unstable chemisorption occures at the contrition x= 0.2.