Theoretical Study of Surface Interaction of Copper Oxide-Modified TiO2 Photocatalysts On CO2 Reduction

1.Abstract

Artificial photosynthesis (CO2 photoreduction) is a new breakthrough in converting solar energy into fuel. This technology is expected to be a solution in developing renewable energy future. Artificial photosynthetic mimics the natural photosynthesis process based on material engineering. TiO2 is a potential photocatalyst material with many advantages, but the photocatalyst has two major drawbacks, namely large band gap between 3.0-3.2 eV and a high recombination rate. One technique to overcome these drawbacks is coupling TiO2 with copper oxide. Based on experimental reports, nanoparticles of copper oxide are very effective, especially CuO, increasing the activity of TiO2 photocatalyst. But some mechanisms related to the working principle of the photocatalyst CuO/TiO2 has not been clearly explained, such as how the electron transfer from TiO2 to CuO can affect the band edge so that CuO become the central of reduction, how the interaction surface of the photocatalyst (copper oxide) with H2O, CO2, and methanol, charge transfer, and path of the reaction. Therefore the proposed research of the proposal related to the theoretical study of the interaction of surface copper oxide modified TiO2 photocatalyst on the reduction of CO2 with water and methanol as reductant. This research is expected to provide an overview of the theoretical mechanisms involved in the improvement of the photocatalytic properties of TiO2 through modification with copper oxide

2.Keywords
photocatalyst, CO2 reduction, nanoparticle, titanium dioxide, copper oxide
3.Objective

The purpose of this study was to characterize properties of CuO-surface-modified TiO2 photocatalyst theoretically. The Quantity that will be used to investigate the property of the photocatalyst include energy band gap, band edge, adsorption energy, density of states, projected density of state and charge transfer.

4.Methodology

The research will be conducted in silico, through ab initio calculations based on density functional theory (Density Functional Theory / DFT). This calculation method will be used to investigate the atomic structure, energy, electronic structure, optical properties, and charge transfer from the copper oxide-modified TiO2 photocatalyst.

5.Team

Prof. Hermawan K Dipojono, MSEE, PhD
Dr. Mohammad Kemal Agusta

6.Computation plan (required processor core hours, data storage, software, etc)

We will simulate the material with a size of about 100 atoms, we require computational resources as follows:
Number of Core Processor> 32 cores
Storage ~ 500GB
Software = Quantum Espresso

7.Source of funding
8.Target/outputs
Publication on topic : "First-Principles Study on CO2, H2O, and CH3OH Adsorption on Low Index CuO Surfaces"
9.Date of usage
19/01/2015 - 31/08/2015
10.Gpu usage
-
11.Supporting files
12.Created at
19/01/2015
13.Approval status
approved