About
29
Publications
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Introduction
I am interested in the (1) application of electronic structure calculations, MD, and machine learning to better understand and design materials for energy applications, (2) develop multi-scale computational methodologies to discover stable yet exotic surface phases, (3) use machine learning to analyze complex structural and electronic data and identify robust material properties descriptors, and (4) develop interatomic potentials for panoscopic, dynamical simulations of electrocatalysis.
Skills and Expertise
Current institution
Additional affiliations
July 2019 - July 2020
September 2014 - June 2016
Position
- Research Assistant
Description
- I was a teaching assistant for Quantum Chemistry I, General Chemistry I, and Physical Chemistry I Laboratory and Lecture. I developed and presented lectures, graded labs and exams, and led laboratory, recitation, office hours, and review sessions.
September 2011 - June 2013
Position
- Researcher
Description
- I developed an analytical model for the thermal dependence of the conductance of SnO2 based on semiconductor equilibrium carrier statistics and surface proton hopping.
Education
August 2013 - June 2019
September 2008 - June 2013
Publications
Publications (29)
The properties of a material are often strongly influenced by its surfaces. Depending on the nature of the chemical bonding in a material, its surface can undergo a variety of stabilizing reconstructions that dramatically alter the chemical reactivity, light absorption, and electronic band offsets. For decades, ab initio thermodynamics has been the...
Modeling-driven design of redox-active off-stoichiometric oxides for solar thermochemical H2 production (STCH) seldom has resulted in empirical demonstration of competitive materials. We report the theoretical prediction and experimental evidence that the perovskite Ca2/3Ce1/3Ti1/3Mn2/3O3 is synthesizable with high phase purity, stable, and has des...
Studies in atomic-scale modeling of surface phase equilibria often focus on temperatures near zero Kelvin due to the challenges in calculating the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling (NS) algorithm allows for modeling phase equilibria at arbitrary temperatures by directly and efficiently calc...
The migration of crystallographic defects dictates material properties and performance for a plethora of technological applications. Density functional theory (DFT)-based nudged elastic band (NEB) calculations are a powerful computational technique for predicting defect migration activation energy barriers, yet they become prohibitively expensive f...
Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehen...
Complex‐oxide superlattices provide a pathway to numerous emergent phenomena because of the juxtaposition of disparate properties and the strong interfacial interactions present in these unit‐cell‐precise structures. This is particularly true in superlattices of ferroelectric and dielectric materials, wherein new forms of ferroelectricity, exotic d...
Atomic-scale modeling of surface phase equilibria often focuses on temperatures near zero Kelvin due to the difficulty in computing the free energy of surfaces at finite temperatures. The Bayesian-inference-based nested sampling (NS) algorithm allows modeling surface phase equilibria at arbitrary temperatures by directly and efficiently calculating...
Lack of rigorous reproducibility and validation are major hurdles for scientific development across many fields. Materials science in particular encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive com...
Nickel phosphides (NixPy) are a class of materials that are made out of earth abundant elements and have shown relatively high hydrogen evolution reaction (HER) activity. Here, we perform first-principles density functional theory (DFT) calculations to systematically investigate the stoichiometric and nonstoichiometric surface reconstructions of si...
Using first-principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable nonpolar surface as well as the water-deficient and water-rich phases under different ambient conditions, whic...
To clarify what controls species oxidation selectivity in seawater electrolysis, density functional theory (DFT) is used to identify chemisorption enthalpy trends and scaling relations for the simplest relevant adsorbates (O, Cl, and H) on relevant surfaces of 3d transition metals, as well as Pd and Pt, in face‐centered‐cubic and, if different, the...
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable nonpolar surface as well as the water-deficient and water-rich phases under different ambient conditions, whic...
Electroluminescence efficiencies of metal halide perovskite nanocrystals (PNCs) are limited by a lack of material strategies that can both suppress the formation of defects and enhance the charge carrier confinement. Here we report a one-dopant alloying strategy that generates smaller, monodisperse colloidal particles (confining electrons and holes...
Kesterite solar cells, based on the prototypical absorber material Cu2ZnSnS4 (CZTS), are cheap, nontoxic, and chemically stable, thus rendering them promising, beyond-Si photovoltaic technologies. Their efficiencies, however, are limited by...
The development of next-generation quaternary chalcogenides, such as Cu2ZnSnS4 (CZTS) and Cu2ZnGeS4 (CZGS), for solar energy and thermoelectric applications hinges upon both careful experimentation and accurate quantum mechanical modeling. To address the latter, many have turned to density functional theory (DFT), which offers several choices for t...
In order to design next-generation ferroelectrics, a microscopic understanding of their macroscopic properties is critical. One means to achieve an atomistic description of ferroelectric and dielectric phenomena is classical molecular dynamics simulations. Previously, we have shown that interatomic potentials based on the bond valence molecular dyn...
Computational catalyst design has the potential to revolutionize the energy and chemical industries by alleviating their reliance on fossil fuels, precious metals, and toxic elements. Despite recent advances in understanding catalytic trends, e.g. the chemisorption scaling relations and the d-band model, the description of catalytic surfaces has, f...
We report microcrystalline Ni3P as a noble-metal-free electrocatalyst for the H2 evolution reaction (HER) with high activity just below those of Ni5P4 and Pt, the two most efficient HER catalysts known. Ni3P has previously been dismissed for the HER, owing to its anticipated corrosion and its low activity when formed as an impurity in amorphous all...
The activity of Ni2P catalysts for the hydrogen evolution reaction (HER) is currently limited by strong H adsorption at the Ni3-hollow site. We investigate the effect of surface nonmetal doping on the HER activity of the Ni3P2 termination of Ni2P(0001), which is stable at modest electrochemical conditions. Using density functional theory (DFT) calc...
Optimizing catalysts for the hydrogen evolution reaction (HER) is a critical step toward the efficient production of H2(g) fuel from water. It has been demonstrated experimentally that transition metal phosphides, specifically nickel phosphides Ni2P and Ni5P4, efficiently catalyze the HER at a small fraction of the cost of archetypal Pt-based elect...
Large-area growth of monolayer films of the transition metal dichalcogenides is of the utmost importance in this rapidly advancing research area. The mechanical exfoliation method offers high quality monolayer material but it is a problematic approach when applied to materials that are not air stable. One important example is 1T’-WTe2, which in mul...
In heterogeneous catalysis, catalyst synthesis precedes operation and, in most cases, is conducted in an altogether different chemical environment. Thus, determination of the structure and composition of the catalyst surface(s) due to fabrication is essential in accurately evaluating their eventual structure(s) during operation, which provides the...
Several models are in common use for the description of the thermal and gas partial pressure dependence of conductance of semiconducting materials. Herein these models are reviewed, including their physical origins and mathematical forms. The models can be divided into three main categories: models based on the Arrhenius equation, models based on p...
The presence of water on an oxide surface can dramatically alter its
electrical properties with important consequences for electrical
measurements by scanning probe microscopy, and for the use of
semiconducting oxides in sensing applications. Here, the thermal
dependence of the surface conductance of tin dioxide is interpreted by
combining equilibr...
The military uses JP-8, a kerosene type hydrocarbon, to fuel most of its vehicles and is seeking a renewable alternative fuel that meets strict JP-8 specifications. Biodiesel is typically a mixture of different alkyl esters produced from the transesterification of triglycerides readily available in plant oils and used cooking oil. To date, no tradi...
