Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
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DOI：
10.1103/physrevb.59.7413
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发表时间：
1999-03-15
影响因子：
3.7
通讯作者：
Norskov, JK
中科院分区：
文献类型：
--
作者：
Hammer, B;Hansen, LB;Norskov, JK
Perdew、Burke和Ernzerhof（PBE）[Phys. Rev. Lett. 77，3865（1996）]。随后，张和杨[Phys. Rev. Lett. 80，890（1998）]已经表明，PBE泛函的轻微修改系统地改善了小分子的大数据库的原子化能量。在目前的工作中，我们表明，张和杨功能（revPBE）也提高了过渡金属表面上的原子和分子的化学吸附能。我们的测试系统包括氧气、CO和NO在Ni（100）、Ni（111）、Rh（100）、Pd（100）和Pd（111）表面上的原子和分子吸附。由于revPBE泛函可能局部违反Lieb-Oxford准则，我们进一步开发了PBE泛函的另一种修订，RPBE，它在满足Lieb-Oxford准则的同时给出了与revPBE泛函相同的化学吸附能的改善。[S0163-1829（99）02711-3]。
A simple formulation of a generalized gradient approximation for the exchange and correlation energy of electrons has been proposed by Perdew, Burke, and Ernzerhof (PBE) [Phys. Rev. Lett. 77, 3865 (1996)]. Subsequently Zhang and Yang [Phys. Rev. Lett. 80, 890 (1998)] have shown that a slight revision of the PBE functional systematically improves the atomization energies for a large database of small molecules. In the present work, we show that the Zhang and Yang functional (revPBE) also improves the chemisorption energetics of atoms and molecules on transition-metal surfaces. Our test systems comprise atomic and molecular adsorption of oxygen, CO, and NO on Ni(100), Ni(111), Rh(100), Pd(100), and Pd(111) surfaces. As the revPBE functional may locally violate the Lieb-Oxford criterion, we further develop an alternative revision of the PBE functional, RPBE, which gives the same improvement of the chemisorption energies as the revPBE functional at the same time as it fulfills the Lieb-Oxford criterion locally. [S0163-1829(99)02711-3].