Catalysis-and-Materials-Theory
Major thrusts include:
Fundamental Concepts in Heterogeneous Catalysis, Wiley (2014)
From the Sabatier principle to a predictive theory of transition-metal heterogeneous catalysis, J. Catal. 328, 36 (2015)
Combining theory and experiment in electrocatalysis: Insights into materials design, Science 355, 146 (2017)
Scaling relationships and volcano plots in homogeneous catalysis. The Journal of Physical Chemistry Letters 11, 8518 (2020)
Analysis of the limitations in the oxygen reduction activity of transition metal oxide surfaces
A Benchmark Database of Barrier Heights on Transition Metal Surfaces, J Phys Chem C 121, 19807 (2017)
To address surface reaction network complexity using scaling relations, machine learning, and DFT calculations, Nature Comm 8, 14621 (2017)
Assessing the reliability of calculated catalytic ammonia synthesis rates, Science 345, 197 (2014)
Ammonia synthesis from N2 and H2O using a lithium cycling electrification strategy at atmospheric pressure, Energy and Environment Science 10, 1621 (2017)
Electrochemical Ammonia Synthesis -- The Selectivity Challenge, ACS Catalysis 7, 706 (2016)
Electrochemical oxidation of molecular nitrogen to nitric acid–towards a molecular level understanding of the challenges, Chemical Science 12, 6442 (2021)
Increasing stability, efficiency, and fundamental understanding of lithium-mediated electrochemical nitrogen reduction, Energy and Environment Science 13, 4291 (2020)
A spin promotion effect in catalytic ammonia synthesis
Enhancement of lithium-mediated ammonia synthesis by addition of oxygen
