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Juan De Gracia Triviño

Profile picture of Juan De Gracia Triviño

About me

Theoretical chemist specialized in water oxidation catalysis 

My current work is graviting in catalysts for water oxidation, specifically in molecular water oxidation catalysts (MWOCs) and its interaction with anode surfaces. Water oxidation driven by sunlight is the bottleneck in the so called artificial photosynthesis (AP), where we try to replicate the photosynthesis process to produce molecular hydrogen as a sustainable energy source. In this framework, MWOCs can be classified depending on the oxygen-oxygen bond formation mechanism into I2M and WNA. In my project we are exploring a third mechanism that offers the best performance so far and also do not need water to be done, we called the Oxide Relay mechanism. My aim is to describe and rationalize the mechanism and explore all the possibilities that can offer.

My recent publications on this topics are the following:

  • Zhan, Shaoqi, Juan Angel De Gracia Triviño, and Mårten SG Ahlquist. "The carboxylate ligand as an oxide relay in catalytic water oxidation." Journal of the American Chemical Society 141.26 (2019): 10247-10252.
  • de Gracia Trivino, Juan Angel, and Marten SG Ahlquist. "Oxide Relay-An Efficient Mechanism for Catalytic Water Oxidation at Hydrophobic Electrode Surfaces." The Journal of Physical Chemistry Letters (2020).
  • de Gracia Triviño, J. A., & Ahlquist, M. S. (2021). The Role of Counterions in Intermolecular Radical Coupling of Ru-bda Catalysts. Topics in Catalysis, 1-9

As a future work I'm trying to explore the effect of other ligands that can be act as oxide relayers and the role of the transition metal center.

Specialist in:

  • Quantum mechanical calculations:
    • Semiempirical (DFT)
    • Ab-Initio (CASSCF, HF, MP2, Response theory)
  • Classical calculations
    • Empirical Valence Bond (EVB) 
    • Molecular dynamics 
    • Free energy calculations with enhanced sampling (PMF/US)
  • Programing languages
    • Python
    • Matlab

Brief introduction to me:

From my early ages I was interested in how the world works. I was always looking for the answer of what I see. My connection with science started when I was in High School, I was deeply interested in science related with biology but trying to explain it with a physics approach. That’s the reason why I choose Forest Engineering as degree, nevertheless my need for go deeper inside lets me go to theoretical chemistry and quantum mechanics, always trying to understand why things happens.


2014 - MSc Forestry Engineering at Technical University of Madrid.

Brief introduction to my work:

I started with computational and theoretical chemistry going deep into the behavior of cellulose with water. It's an open issue in wood technology the variation of physical and mechanical properties of wood with humidity content (due to wood is an higroscopic material). I was studying water ordering around cellulose crystals, electrostatic field and entropy of the system with interesting results under supervision of Prof. Luis Fernández Pacios (UPM).

Now I'm involved in Prof. Mårten Ahlquist's team to study ruthenium based catalyst complexes in artificial photosynthesis process. Specifically in catalyst-electrode surface interactions, promising results with carbon nanotubes are used as base for my research.