DFT

Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate

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Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate

Academic Paper Sharing The Atomic-Level Structure of Cementitious Calcium Aluminate Silicate Hydrate DOI：10.1021/jacs.0c02988 Summary / Abstract Despite the extensive use of aluminum-rich blended cements for over 30 years, the structural nature of aluminum in the primary hydration product, calcium aluminate silicate hydrate (C-A-S-H), remains unclear. Through first-principles calculations, we predict that aluminum will incorporate into … Read more

Power Switch Cell in Low Power Design

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Power Switch Cell in Low Power Design

Power Consumption in CMOS Circuits is Divided into Two Parts: Static Power Consumption and Dynamic Power Consumption; Static power consumption is caused by leakage current; dynamic power consumption is divided into switching power and short-circuit power. Switching power is the power consumed during the transition from 0 to 1, while short-circuit power occurs when both … Read more

Introduction to ASIC Design Process

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Introduction to ASIC Design Process

The typical ASIC design process can be divided into logical design and physical design. Logical design starts with high-level design specifications and chip architecture. The chip architecture describes high-level functionality, power consumption, and timing (the speed at which the design operates) requirements. This is followed by a description of the design at the register transfer … Read more

Setting GCC Version When Installing VASP on Ubuntu

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Setting GCC Version When Installing VASP on Ubuntu

Currently, supercomputing servers and individual servers are increasingly using the Ubuntu system, especially after the CentOS7 system, which is widely used, has stopped updating. When using the Windows system’s built-in subsystem for computational practice, the installation and acquisition of Ubuntu are more convenient and straightforward. Installing VASP in the initial environment of Ubuntu requires configuring … Read more

High-Entropy Phase of Pt-Au-Cu Nanowires for Electrocatalytic Hydrogen Evolution

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High-Entropy Phase of Pt-Au-Cu Nanowires for Electrocatalytic Hydrogen Evolution

The hydrogen economy is regarded as the most promising alternative energy system, relying on hydrogen produced through sustainable water splitting, which in turn depends onefficient electrocatalysts.The PtAuCu A1 phase alloy has been predicted to be a promising electrocatalyst for hydrogen evolution.However, due to the thermodynamic instability of this preferred phase of Pt-Au-Cu,this study stabilizes the … Read more

Phosphorus-Tuned Nickel Boride Nanocatalysts For Lithium-Sulfur Batteries

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Phosphorus-Tuned Nickel Boride Nanocatalysts For Lithium-Sulfur Batteries

丨Source Compilation Public Information丨Copyright belongs to the original author丨 丨Aiming to share academic exchanges丨Limited capability welcome correction丨 「Shanghai Daisuan Technology Co., Ltd」has provided a total of over 1400 simulation calculation services to more than 230 universities/research institutes at home and abroad,empowering scientific research to speed up and increase efficiency!Collaborating experimental research groups have published academic … Read more

Atomic Dispersed Indium and Cerium Sites for Selective CO2 Reduction to Formate

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Atomic Dispersed Indium and Cerium Sites for Selective CO2 Reduction to Formate

Currently, the single-atom combination catalysts (SACCs) for the electrochemical reduction of carbon dioxide (CO2RR) to formic acid (HCOOH) are still very limited, especially those based on lanthanide elements. In this study, we successfully synthesized a novel type of SACCs with atomically dispersed In and Ce active sites on a nitrogen-doped carbon matrix (InCe/CN). The aberration-corrected … Read more

Role of Iron in Ni-Fe Alloy Nanoparticles for Electrocatalytic Ethanol to Acetic Acid Conversion

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Role of Iron in Ni-Fe Alloy Nanoparticles for Electrocatalytic Ethanol to Acetic Acid Conversion

Electrooxidizing ethanol to value-added acetic acid is a typical case of replacing the oxygen evolution reaction to promote the cathodic hydrogen evolution reaction and save energy.This paper proposes a colloidal strategy for preparing nickel-iron bimetallic alloy nanoparticles (NPs) as efficient electrocatalysts for ethanol electrooxidation in alkaline media. In a 1.0 M potassium hydroxide (KOH) solution … Read more