Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al2 C Monolayers

Roseley Almeida; Amitava Banerjee; Sudip Chakraborty; Jailton Almeida; Rajeev Ahuja

doi:10.1002/cphc.201700768

Theoretical Evidence behind Bifunctional Catalytic Activity in Pristine and Functionalized Al₂ C Monolayers

Chemphyschem. 2018 Jan 5;19(1):148-152. doi: 10.1002/cphc.201700768. Epub 2017 Dec 13.

Authors

Roseley Almeida^{1

2}, Amitava Banerjee², Sudip Chakraborty², Jailton Almeida¹, Rajeev Ahuja^{2

3}

Affiliations

¹ Instituto de Fisica, Universidade Federal da Bahia, Campus Universitario de Ondina, Salvador, BA, 40210340, Brazil.
² Materials Theory Division, Department of Physics and Astronomy, Uppsala University, 75120, Uppsala, Sweden.
³ Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), 100 44, Stockholm, Sweden.

PMID: 28925531
DOI: 10.1002/cphc.201700768

Abstract

First principles electronic structure calculations based on the density functional theory (DFT) framework are performed to investigate hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) on two-dimensional Al₂ C monolayers. In addition to the pristine Al₂ C monolayer, monolayers doped with Nitrogen (N), Phosphorous (P), Boron (B), and Sulphur (S) are also investigated. After determining the individual adsorption energy of hydrogen and oxygen on the different functionalized Al₂ C monolayers, the adsorption free energies are predicted for each of the functionalized monolayers in order to assess their suitability for HER or OER. The density of states and optical absorption spectra calculations along with the work function of the functionalized Al₂ C monolayers enable us to gain a profound understanding of the electronic structure for the individual system and their relation to the water splitting mechanism.

Keywords: Al2C monolayer; adsorption free energy; bifunctional catalysis; density functional calculations; doping.