Author: Omar Lopez-estrada

0000000001319212

AUTHOR

Omar Lopez-estrada

Computational Criteria for Hydrogen Evolution Activity on Ligand-Protected Au25-Based Nanoclusters

The hydrogen evolution reaction (HER) is a critical reaction in addressing climate change; however, it requires catalysts to be generated on an industrial scale. Nanomaterials offer several advantages over conventional HER catalysts, including the possibility of atomic precision in tailoring the intrinsic activity. Ligand-protected metal clusters, such as the thiolate-protected MAu24(SR)18 (where M is Au, Cu, Pd), are of particular interest as not only are they electrocatalytically active toward HER, but the charge state and composition can be precisely tuned. Here, we present a comprehensive computational study examining how the charge state and dopants affect the catalytic activity of [MA…

research product

CCDC 1967410: Experimental Crystal Structure Determination

Related Article: Hui Shen, Elli Selenius, Pengpeng Ruan, Xihua Li, Peng Yuan, Omar Lopez-Estrada, Sami Malola, Shuichao Lin, Boon K. Teo, Hannu Häkkinen, Nanfeng Zheng|2020|Chem.-Eur.J.|26|8465|doi:10.1002/chem.202001753

research product

PEPhysical Sciences and Engineering
- PE2Fundamental Constituents of Matter
  - PE2_1Theory of fundamental interactions
  - PE2_2 Phenomenology of fundamental interactions
  - PE2_3Experimental particle physics with accelerators
  - PE2_4Experimental particle physics without accelerators
  - PE2_6Nuclear, hadron and heavy ion physics
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  - PE2_7Nuclear and particle astrophysics
  - PE2_9 Electromagnetism
  - PE2_10Atomic, molecular physics
  - PE2_11Ultra-cold atoms and molecules
  - PE2_18Equilibrium and non-equilibrium statistical mechanics: steady states and dynamics
  - PE2_14Lasers, ultra-short lasers and laser physics
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  - PE2_16Non-linear physics
  - PE2_12Optics, non-linear optics and nano-optics
  - PE2_13Quantum optics and quantum information
  - PE2_15Thermodynamics
- PE1Mathematics
  - PE1_1Logic and foundations
  - PE1_6Geometry and global analysis
  - PE1_8Analysis
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  - PE1_10ODE and dynamical systems
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  - PE1_11Theoretical aspects of partial differential equations
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  - PE1_15Generic statistical methodology and modelling
  - PE1_4 Algebraic and complex geometry
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  - PE1_5Lie groups, Lie algebras
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- PE3Condensed Matter Physics
  - PE3_1Structure of solids, material growth and characterisation
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- PE11Materials Engineering
  - PE11_2Engineering of metals and alloys
  - PE11_1Engineering of biomaterials, biomimetic, bioinspired and bio-enabled materials
  - PE11_3Engineering of ceramics and glasses
  - PE11_4Engineering of polymers and plastics
  - PE11_5Engineering of composites and hybrid materials
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  - PE11_8Engineering of alternative established or emergent materials
  - PE11_9Nanomaterials engineering, e.g. nanoparticles, nanoporous materials, 1D & 2D nanomaterials
  - PE11_10Soft materials engineering, e.g. gels, foams, colloids
  - PE11_11Porous materials engineering, e.g. covalent-organic, metal-organic, porous aromatic frameworks
  - PE11_12Semi-conducting and magnetic materials engineering
  - PE11_13Metamaterials engineering
  - PE11_14Computational methods for materials engineering
LSLife Sciences
- LS1Molecules of Life: Biological Mechanisms, Structures and Functions
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  - LS2_1Genetics
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  - LS4_1Organ and tissue physiology and pathophysiology
  - LS4_4Endocrinology
  - LS4_3Physiology of ageing
  - LS4_2Comparative physiology
  - LS4_5Non-hormonal mechanisms of inter-organ and tissue communication
  - LS4_6Microbiome and host physiology
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  - LS3_8Embryogenesis, pattern formation, morphogenesis
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  - LS3_10Developmental genetics
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  - LS3_17Theoretical modelling in cellular, developmental and regenerative biology
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- LS5Neuroscience and Disorders of the Nervous System
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  - LS5_7Sensory systems, sensation and perception, including pain
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SHSocial Sciences and Humanities
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