Metal Oxides Screening for Photocatalytic Nitrogen Fixation

This is a material screening project specifically focusing on finding promising metal oxide catalysts for the photo-fixation of nitrogen under ambient conditions.

Table of Contents

• Introduction
• Usage
• Data
• Final_Candidate_Visualization

Introduction

In this repository, we provide a material screening scheme that compares material's selectivity toward nitrogen and oxygen with low- and high-fidelity density functional theory (DFT) calculations.

Usage

1. The code to query bulk strucutres from Materials Project can be found here.
2. The code to generate surfaces and add adsorbates to target bulk structures can be found here.
3. We used CatMAP package to compute free energies of adsorbed structures from electronic energy and vibrational energy data. The code to generate the input to CatMAP and to create free energy diagrams can be found here and here.

Data

1. All relaxed structures (i.e. bare and adsorbed slabs) from the initial/low-fidelity screening can be found here.

2. All relaxed structures (i.e. bare and adsorbed slabs) from the second round/high-fidelity DFT screening can be found here.

3. Images of relaxed structures from the high-fidelity DFT screening can be found here.

4. Animation of promising candidates from the high-fidelity DFT screening can be found here.

Final_Candidate_Visualization

Final Candidates that Remained Promising after High Fidelity Screening

Candidate	EN2 (eV)	EO2(eV)	N2 strucutre	O2 strucutre
O2Ti1_152_3_0_001_ontop	-0.6669	-0.4500
O2Ti1_12_2_0_111_ontop	-0.4444	-0.3292
O2Ti1_225_1_0_10-1_ontop	-0.3464	0.1633
B1O3Sc1_167_4_0_100_ontop	-0.2770	-0.1589
Mo1O5_6_0_2_110_bridge	-0.2613	3.2670
O2Zr1_61_3_13_110_bridge	-0.2476	-0.0663
O2Ti1_225_1_0_111_ontop	-0.2289	0.9842
O2Zr1_136_3_0_111_ontop	-0.2166	0.8677