As a zero-carbon fuel,hydrogen can be produced via electrochemical water splitting using clean electric energy by the hydrogen evolution reaction(HER)process.The ultimate goal of HER catalyst is to replace the expensi...As a zero-carbon fuel,hydrogen can be produced via electrochemical water splitting using clean electric energy by the hydrogen evolution reaction(HER)process.The ultimate goal of HER catalyst is to replace the expensive Pt metal benchmark with a cheap one with equivalent activities.In this work,we investigated the possibility of HER process on single-atom catalysts(SACs)doped on two-dimensional(2D)GaPS_(4)materials,which have a large intrinsic band gap that can be regulated by doping and tensile strain.Based on the machine learning regression analysis,we can expand the prediction of HER performance to more catalysts without expensive DFT calculation.The electron affinity and first ionization energy are the two most important descriptors related to the HER behavior.Furthermore,constrain molecular dynamics with solvation models and constant potentials were applied to understand the dynamics barrier of HER process of Pt SAC on GaPS_(4)materials.These findings not only provide important insights into the catalytic properties of single-atom catalysts on GaPS_(4)2D materials,but also provides theoretical guidance paradigm for exploration of new catalysts.展开更多
This paper presents a new closure to slice models for evaluating slopes. The discussion is based on the minimal inter-slice action (MIA) hypothesis, which results in a new slice model without including artificially ad...This paper presents a new closure to slice models for evaluating slopes. The discussion is based on the minimal inter-slice action (MIA) hypothesis, which results in a new slice model without including artificially adjustable parameters. It has been realized that the new slice model predicts the minimum value of the safety factor, while all other slice models available always overestimate the value of the safety factor. Moreover, the gravity moment of each slice is found to be opposite to the overturning moment, which is different from the existing knowledge. In particular, the new slice model overcomes the situation where different assumptions of the inter-slice force function will give different safety factors to the same slope. The related numerical examples indicate that the new slice model can serve as a reliable tool for investigating geotechnical slope stability.展开更多
基金supported by the National Natural Science Foundation of China (Grant No.12164009),which is received by Xuefei Liuthe Guizhou Science and Technology Foundation-ZK[2022]General 308,which is received by Xuefei Liu+2 种基金Top scientific and technological talents in Guizhou Province of Qian Jiaoji[2022]No.078,which is received by Xuefei LiuGraduate Research Fund Project of Guizhou Province (YJSKYJJ[2021]088),which is received by Tianyun Liuthe Haihe Laboratory of Sustainable Chemical Transformation for financial support。
文摘As a zero-carbon fuel,hydrogen can be produced via electrochemical water splitting using clean electric energy by the hydrogen evolution reaction(HER)process.The ultimate goal of HER catalyst is to replace the expensive Pt metal benchmark with a cheap one with equivalent activities.In this work,we investigated the possibility of HER process on single-atom catalysts(SACs)doped on two-dimensional(2D)GaPS_(4)materials,which have a large intrinsic band gap that can be regulated by doping and tensile strain.Based on the machine learning regression analysis,we can expand the prediction of HER performance to more catalysts without expensive DFT calculation.The electron affinity and first ionization energy are the two most important descriptors related to the HER behavior.Furthermore,constrain molecular dynamics with solvation models and constant potentials were applied to understand the dynamics barrier of HER process of Pt SAC on GaPS_(4)materials.These findings not only provide important insights into the catalytic properties of single-atom catalysts on GaPS_(4)2D materials,but also provides theoretical guidance paradigm for exploration of new catalysts.
文摘This paper presents a new closure to slice models for evaluating slopes. The discussion is based on the minimal inter-slice action (MIA) hypothesis, which results in a new slice model without including artificially adjustable parameters. It has been realized that the new slice model predicts the minimum value of the safety factor, while all other slice models available always overestimate the value of the safety factor. Moreover, the gravity moment of each slice is found to be opposite to the overturning moment, which is different from the existing knowledge. In particular, the new slice model overcomes the situation where different assumptions of the inter-slice force function will give different safety factors to the same slope. The related numerical examples indicate that the new slice model can serve as a reliable tool for investigating geotechnical slope stability.
