Related papers: Combining first-principles modeling and symbolic r…
The rational design of transition metal dichalcogenide electrocatalysts for efficiently catalyzing hydrogen evolution reaction (HER) is believed to lead to the generation of a renewable energy carrier. To this end our work has made three…
Developing efficient electrocatalysts for CO$_2$ reduction into value-added products is crucial for the green economy. Inspired by the recent synthesis of Biphenylene (BPH), we have systematically investigated pristine, defective, and…
Oxygen activity and surface stability are two key parameters in the search for advanced materials for intermediate temperature solid oxide electrochemical cells, as overall device performance depends critically on them. In particular $in$…
Machine learning is ideally suited for the pattern detection in large uniform datasets, but consistent experimental datasets on catalyst studies are often small. Here we demonstrate how a combination of machine learning and first-principles…
Electrocatalyst surfaces continuously reorganize on the timescale of catalytic turnover, obscuring the identification of active sites under operando conditions and hindering rational catalyst design. Here, we resolve the operando Cu(111)…
Symbolic Regression (SR) algorithms attempt to learn analytic expressions which fit data accurately and in a highly interpretable manner. Conventional SR suffers from two fundamental issues which we address here. First, these methods search…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
We present a framework for atomistic simulations of surface catalysis under electrochemical bias. The framework makes use of extended Lagrangian Born-Oppenheimer quantum-based molecular dynamics (XL-BOMD) simulations, which provide the…
Ammonia (NH3) is mainly produced through the traditional Haber-Bosch process under harsh conditions with huge energy consumption and massive carbon dioxide (CO2) emission. The nitrogen electroreduction reaction (NERR), as an…
Objective. Hypoxic tumor subvolumes resist radiation through elevated oxygen enhancement ratios (OER), yet no computational OER model is simultaneously particle-specific, mechanistically grounded, and fast enough for voxel-scale treatment…
Despite ongoing research, the rational design of nontrivial topological semimetal surface states for the selective photocatalytic CO$_2$ conversion into valuable products remains full of challenges. Herein, we present the synthesis of…
Semantic Communication can transform the way we transmit information, prioritizing meaningful and effective content over individual symbols or bits. This evolution promises significant benefits, including reduced latency, lower bandwidth…
We reveal a correlation between the M-X bond energy descriptor EMX for the optimal catalyst in a family of stoichiometry MiXj, and an intensive quantity defined as the standard enthalpy of the catalyzed reaction normalized to one mole of…
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…
Adsorption energy distributions (AEDs) have emerged as a powerful and increasingly adopted descriptor for catalytic performance in high-entropy alloys and, more recently, in conventional metallic alloy nanocrystal catalysts. By accounting…
Co(II) dissolved in acetate buffer at pH 7 is found to be a good water oxidation catalyst (WOC) showing electrocatalytic water oxidation current significantly greater than Co(II) in phosphate buffer under the same conditions owing to the…
Iron chalcogenide Fe(Te,Se) attracted much attention due to its simple structure, which is favorable for probing the superconducting mechanism. Its less toxic nature compared with iron arsenides is also advantageous for applications of…
A unified description of the catalytic effect of Cu-exchanged zeolites is proposed for the decomposition of NO. A general expression for the rate constant of NO decomposition is obtained by assuming that the rate-determining step consists…
Optimizing a target function over the space of organic molecules is an important problem appearing in many fields of applied science, but also a very difficult one due to the vast number of possible molecular systems. We propose an…
Metallic bismuth is both non-toxic and cost-effective. Bi-based catalysts have demonstrated the ability to efficiently produce HCOOH through CO2RR while effectively inhibiting the HER. Although many experiments have been reported concerning…