2026 IEEE NTC TC10 Modeling & Simulation February Webinar

Title: First-Principles Simulations of Molecular Adsorption on  Surfaces for Gas Sensing Applications

Date/Time: 29 January 2026, 5 February 2026 17:00 Madrid/Central European Summer Time (16:00 UK, 11:00 New York, 08:00 California)

Speaker: Dr. César González Pascual, Universidad Complutense de Madrid

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Abstract:

The detection of different gases is of paramount importance for testing the quality of the air in our cities as well as for finding potential diseases. The advancement of chemical sensing technologies depends on the development of materials capable of high sensitivity and reusability. Among these, different materials such as graphene or Fe₃O₄ nanoparticles have emerged as promising candidates due to their distinctive electronic and magnetic properties, particularly in response to gas adsorption events. However, optimizing these sensors requires a deep understanding of gas-surface interactions at the atomic scale. This study employs Density Functional Theory (DFT) simulations to investigate the adsorption of key gas molecules for example NO2, H2O and NH3 on graphene and CO, N₂, O₂ or CO₂ on Fe₃O₄ (111) surfaces. The role of different defects is systematically assessed to understand their influence on adsorption strength, electronic structure, and/or magnetization, improving the understanding of the sensing mechanism of graphene or Fe₃O₄-based devices.

Bio:

Dr. González is an Associate Professor at the Complutense University of Madrid since 2020.  He was  awarded different highly competitive postdoctoral positions: one  at the IFIMAC center, the Marie Curie-cofund Andalucia Talent Hub grant to work at the University of Granada and the CEA-Saclay in France, a postdoctoral grant to work in the Czech Academy of Science in Prague funded by the Spanish Education Ministry, a JAE-doc position to work in the CSIC-ICMM institute of Madrid and a mobility José Castillejo grant for working four extra months in Prague. Dr Gonzalez performed the PhD at the Autonoma University of Madrid supervised by Fernando Flores, Rubén Pérez and José Ortega.

His main lines of research are associated to the study of the electro-chemical and mechanical properties of different materials using theoretical simulations based on the Density Functional Theory (DFT) methodology. Throughout these years, he has developed two home-made codes devoted to the calculation of electronic transport on a Scanning Tunneling Microscope (STM) and a Ballistic electron-emission Microscopy (BEEM). The codes have public access upon request.  Dr. Gonzalez has published 110 articles in different international peer-review journals: One Nature Physics (front page of the journal), 4 NanoLetters, 4 ACS Nano, 11 Physical Review Letters as the most relevant. One Physical Review B with G. Ertl (Nobel Prize of Chemistry in 2007) should be highlighted. All the works have been cited 2415 times by other international articles in the Web of Science database. H index is 29. He has participated in more than 15 projects during his research career inside the different groups, leading more than other 10 computational at the Spanish Supercomputing Network (RES) and one funded by the European PRACE call. Dr. Gonzalez presented his work in more than 30 talks at international congresses, meetings, or institutions (several invited talks).

In recent years, he has supervised seven Bachelor Thesis (TFG) Project, six Master Thesis (TFM) and one PhD student. He supervised a very successful one year “Ayudante de investigación” contract, leading to the publication of three articles on international journals. Currently, he is leading the theory group at the Applied Magnetism Institute (IMA) where he is supervising one PhD, two TFG’s and one TFM students.