Related papers: High-Throughput Computational-Experimental Screeni…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
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…
Bimetallic nanoparticles serve as a vital class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their structural evolution under operational conditions as well as their…
Nonelectrochemical hydrogen peroxide direct synthesis (HPDS) under ambient conditions is an environmentally benign and energy-efficient process that produces a green oxidizer. Despite its industrial importance, the reaction mechanism of…
In this work we show that the molecular chemical bond formation and dissociation in presence of the d-band of a metal catalyst can be described as a Quantum Dynamical Phase Transition (QDPT). This agree with DFT calculations that predict…
High throughput screening of compounds (chemicals) is an essential part of drug discovery [7], involving thousands to millions of compounds, with the purpose of identifying candidate hits. Most statistical tools, including the industry…
Density functional theory based global geometry optimization has been used to demonstrate the crucial influence of the geometry of the catalytic cluster on the energy barriers for the CO oxidation reaction over Pd-based bimetallic…
Up to now, the methods available for measuring the rate constants of reactions taking place on heterogeneous catalysts require that the catalyst be stable over long measurement times. But catalyst are often non-stationary, they may become…
The hydrogen evolution reaction (HER) is central to sustainable hydrogen production, and nitrogen coordinated dual atom catalysts (DACs) offer a promising route to noble metal activity at low cost. Yet their vast compositional and…
2D materials find promising applications in next-generation devices, however, large-scale, low-defect, and reproducible synthesis of 2D materials remains a challenging task. To assist in the selection of suitable substrates for the…
Catalyst discovery is paramount to support access to energy and key chemical feedstocks in a post fossil fuel era. Exhaustive computational searches of large material design spaces using ab-initio methods like density functional theory…
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…
Recently, topological quantum materials have emerged as a promising electrocatalyst for hydrogen evolution reaction (HER). However, most of their performance largely lags behind noble metals such as benchmark platinum (Pt). In this work, a…
A new dual plasma coating process to produce platinum-free catalysts for the oxygen reduction reaction in a fuel cell is introduced. The catalysts thus produced were analysed with various methods. Electrochemical characterisation was…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
We present a forward prediction material screening framework designed to discover Pd-Cu alloys with improved B2 phase stability, thereby unlocking simultaneous $H_2$ generation and utilization. First, we trained CatBoost models with…
Perovskite oxides are promising catalysts for oxygen evolution reaction (OER), yet the huge chemical space remains largely unexplored due to the lack of effective approaches. Here, we report the distilling of accurate descriptors from…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
Single-atom metal alloy catalysts (SAACs) have recently become a very active new frontier in catalysis research. The simultaneous optimization of both facile dissociation of reactants and a balanced strength of intermediates' binding make…
Two-dimensional materials supported by single atom catalysis (SACs) are foreseen to replace platinum for large-scale industrial scalability of sustainable hydrogen generation. Here, a series of metal (Al, Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, Zn)…