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Application of the Alinaghipour-Falamaki Theory to Mesoporous Materials: Algorithm and Computational Code
Kiarash Hanifi1, Cavus Falamaki1
1Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), P.O. Box 15875-4413, Tehran 1511634311, Iran.
Langmuir : the ACS Journal of Surfaces and Colloids
|January 22, 2026
Summary
The new HAF-BET algorithm corrects surface area overestimation by accounting for pore curvature. This method provides more accurate surface energy and specific surface area (SSA) for mesoporous materials compared to traditional techniques.
Area of Science:
- Materials Science
- Physical Chemistry
- Surface Science
Background:
- The Brunauer-Emmett-Teller (BET) method often overestimates specific surface area (SSA) due to neglecting surface curvature.
- The Alinaghipour-Falamaki (AF) theory introduced curvature correction but was limited to simple pore structures.
- Accurate surface characterization is crucial for understanding material properties and performance.
Purpose of the Study:
- To extend the AF theory for accurate SSA and surface energy calculations in mesoporous materials with complex pore structures.
- To develop a novel algorithm and open-source code (HAF-BET) for curvature-aware surface area estimation.
- To validate the HAF-BET algorithm against reference materials and conventional methods.
Main Methods:
- Integration of the AF theory with a modified Barrett-Joyner-Halenda model.
- Development of a new approach to determine surface energy from desorption isotherms.
- Implementation of the HAF-BET algorithm in an open-source code for arbitrary pore size distributions and geometries.
Main Results:
- The HAF-BET algorithm achieved significantly lower errors (13-22%) compared to BET and Shimizu-Matubayasi methods (>45%) for reference materials.
- HAF-BET yielded 34% lower SSA and 56% lower surface energy values than BET across 51 mesoporous samples.
- The algorithm demonstrated effectiveness for various curved mesoporous materials, reducing SSA by ~28% compared to BET.
Conclusions:
- The HAF-BET algorithm provides a reliable and accurate method for determining SSA and surface energy in mesoporous materials with complex pore structures.
- This curvature-aware approach offers a significant improvement over traditional BET analysis, leading to more realistic material characterization.
- HAF-BET serves as a valuable open-source tool for researchers in materials science and physical chemistry.
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