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One of the great challenges facing atomically dispersed catalysts, including single-atom catalyst (SAC) and double-atom catalyst (DAC) is their ultra-low metal loading (typically less than 5 wt%), basically limiting the practical catalytic…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Transforming CO$_2$ into methanol represents a crucial step towards closing the carbon cycle, with thermoreduction technology nearing industrial application. However, obtaining high methanol yields and ensuring the stability of…
With their celebrated structural and chemical flexibility, perovskite oxides have served as a highly adaptable material platform for exploring emergent phenomena arising from the interplay between different degrees of freedom. Molecular…
High-performance catalysts are crucial for sustainable energy conversion and human health. However, the discovery of catalysts faces challenges due to the absence of efficient approaches to navigating vast and high-dimensional structure and…
We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Freestanding perovskite oxide membranes have drawn great attention recently since they offer exceptional structural tunability and stacking ability, providing new opportunities in fundamental research and potential device applications in…
Declarative process modeling formalisms - which capture high-level process constraints - have seen growing interest, especially for modeling flexible processes. This paper presents DisCoveR, an extremely efficient and accurate declarative…
Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…
As a core technology for green chemical synthesis and electrochemical energy storage, electrocatalysis is central to decarbonization strategies aimed at combating climate change. In this context, computational and machine learning driven…
While metastability enhanced water-oxidation activity was experimentally reported, the reason behind this effect is still unclear. We determine here, using density functional theory calculations, oxygen evolution reaction overpotentials for…
The photocatalytic water-splitting process is thermodynamically challenging and requires catalysts with suitable band structures, as well as the presence of supporting cocatalysts. By considering the unique charge carrier mobility in…
Heterogeneous catalysts based on sub-nanometer metal clusters often exhibit strongly size-dependent properties, and the addition or removal of a single atom can make all the difference. Identifying the most active species and deciphering…
The oxygen-exchange behavior has been studied in half-doped manganese and cobalt perovskite oxides. We have found that the oxygen diffusivity in Gd_{0.5}Ba_{0.5}MnO_{3-\delta} can be enhanced by orders of magnitude by inducing…
The requirements for beneficial materials restructuring into a higher performance OER electrocatalyst are still a largely open question. Here we use Erythrite (Co$_3$(AsO$_4$)$_2\cdot$8H$_2$O) as a Co-based OER electrocatalyst to evaluate…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
Semi-local DFT methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized…
Renewable energy conversion and storage, and greenhouse gas emission-free technologies are within the primary tasks and challenges for the society. Hydrogen fuel, produced by alkaline water electrolysis is fulfilling all these demands,…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…