General Prediction of Interface Chemical Bonding at Metal-Oxide Interface with the Interface Reaction Considered

Area of Science:

• Materials Science
• Surface Chemistry
• Computational Chemistry

Background:

• Predicting chemical bonding at metal-oxide interfaces is crucial for materials design.
• Previous models often neglected interface reactions, limiting their predictive accuracy.
• The InterChemBond (v2022) software previously supported 11 oxides without considering interface reactions.

Purpose of the Study:

• To develop and implement a novel method for predicting interface chemical bonding at metal-oxide interfaces, explicitly accounting for interface reactions.
• To expand the oxide database within the InterChemBond software to include a significantly larger number of materials.

Main Methods:

• Development of a new prediction methodology that incorporates interface reactions.
• Implementation of this method into the existing InterChemBond web-based software.
• Expansion of the supported oxide list from 11 to 83, including single and multi-valence oxides.

Main Results:

• A generalized method for predicting interface chemical bonding with interface reactions considered has been established.
• The InterChemBond software has been updated to include predictions for 83 different oxides.
• The principles, formulas, and software screenshots are provided for the new prediction method.

Conclusions:

• The enhanced InterChemBond software provides a more accurate and comprehensive tool for predicting metal-oxide interface bonding.
• The inclusion of interface reactions significantly improves the predictive capability for a wider range of materials.
• This advancement facilitates materials discovery and design in various scientific and industrial applications.