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Full-Text Articles in Semiconductor and Optical Materials
Recent Advances In Solar Photo(Electro)Catalytic Nitrogen Fixation, Jun-Bo Ma, Sheng Lin, Zhiqun Lin, Lan Sun, Chang-Jian Lin
Recent Advances In Solar Photo(Electro)Catalytic Nitrogen Fixation, Jun-Bo Ma, Sheng Lin, Zhiqun Lin, Lan Sun, Chang-Jian Lin
Journal of Electrochemistry
Ammonia (NH3) is an essential chemical in modern society. It is currently produced in industry by the Haber-Bosch process using H2 and N2 as reactants in the presence of iron-based catalysts at high-temperature (400–600 oC) and extremely highpressure (20–40 MPa) conditions. However, its efficiency is limited to 10% to 15%. At the same time, a large amount of energy is consumed, and CO2 emission is inevitably. The development of a sustainable, clean, and environmentally friendly energy system represents a key strategy to address energy crisis and environmental pollution, ultimately aiming to achieve carbon neutrality. …
The Top Ten Scientific Questions In Electrochemistry, Chinese Society Of Electrochemistry
The Top Ten Scientific Questions In Electrochemistry, Chinese Society Of Electrochemistry
Journal of Electrochemistry
No abstract provided.
Machine Learning For Electronic Structure Prediction, Shashank Pathrudkar
Machine Learning For Electronic Structure Prediction, Shashank Pathrudkar
Dissertations, Master's Theses and Master's Reports
Kohn-Sham density functional theory is the work horse of computational material science research. The core of Kohn-Sham density functional theory, the Kohn-Sham equations, output charge density, energy levels and wavefunctions. In principle, the electron density can be used to obtain several other properties of interest including total potential energy of the system, atomic forces, binding energies and electric constants. In this work we present machine learning models designed to bypass the Kohn-Sham equations by directly predicting electron density. Two distinct models were developed: one tailored to predict electron density for quasi one-dimensional materials under strain, while the other is applicable …