Many-Body Methods for Surface Chemistry Come of Age: Achieving Consensus with Experiments.

ABSTRACT: The adsorption energy of a molecule onto the surface of a material underpins a wide array of applications, spanning heterogeneous catalysis, gas storage, and many more. It is the key quantity where experimental measurements and theoretical calculations meet, with agreement being necessary for reliable predictions of chemical reaction rates and mechanisms. The prototypical molecule-surface system is CO adsorbed on MgO, but despite intense scrutiny from theory and experiment, there is still no consensus on its adsorption energy. In particular, the large cost of accurate many-body methods makes reaching converged theoretical estimates difficult, generating a wide range of values. In this work, we address this challenge, leveraging the latest advances in diffusion Monte Carlo (DMC) and coupled

SUBMITTER: Shi BX 

PROVIDER: S-EPMC10683001 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature