Accurate and Efficient Description of Acidic Zeolites with Plane-Wave Density Functional Theory Using Range-Separated Hybrid Functionals.

ABSTRACT: Brønsted acidic zeolites and their reactivity are routinely studied computationally, mainly with periodic density functional theory (DFT) using the generalized gradient approximation (GGA). In many cases, large errors are observed at the GGA-level of theory, in particular reaction barriers are often underestimated and the stability of carbocations is overestimated. The use of ab initio methods, such as MP2 and CCSD(T), also with local approximations, is mostly limited to nonperiodic cluster models. In this work, for a set of reaction energies and barriers, the random phase approximation and common density functionals are investigated by comparison to DLPNO-CCSD(T) and complete basis set extrapolated MP2 calculations on large cluster models. The most accurate functionals are the range-separ

SUBMITTER: Huber P 

PROVIDER: S-EPMC12321285 | biostudies-literature | 2025 Aug

REPOSITORIES: biostudies-literature