S
Shiping Huang
Researcher at Beijing University of Chemical Technology
Publications - 119
Citations - 3562
Shiping Huang is an academic researcher from Beijing University of Chemical Technology. The author has contributed to research in topics: Density functional theory & Adsorption. The author has an hindex of 24, co-authored 112 publications receiving 2506 citations.
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Tackling the Activity and Selectivity Challenges of Electrocatalysts toward the Nitrogen Reduction Reaction via Atomically Dispersed Biatom Catalysts
TL;DR: By means of large-scale density functional theory (DFT) computations, a descriptor-based design principle is reported to explore the large composition space of two-dimensional (2D) bi-atom catalysts (BACs) and identify three homonuclear and 28 heteronuclear BACs which could break the metal-based activity benchmark towards efficient NRR.
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A refined force field for molecular simulation of imidazolium-based ionic liquids
TL;DR: In this article, an all-atom force field for a class of room temperature ionic liquids of the 1-alkyl-3-methylimidazolium cation family was developed.
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Simultaneously Achieving High Activity and Selectivity toward Two-Electron O2 Electroreduction: The Power of Single-Atom Catalysts
TL;DR: On-site production of hydrogen peroxide (H2O2) using electrochemical methods could be more efficient than the current industrial process due to the existence of scaling relations for the scaling relations as discussed by the authors.
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Molecular dynamics simulation of room-temperature ionic liquid mixture of [bmim][BF4] and acetonitrile by a refined force field
TL;DR: Thermodynamic properties of mixtures of [bmim][BF4](1)+ acetonitrile (2) are presented by using molecular dynamics over the whole concentration range, and the microscopic structures are discussed in detail, corresponding to the thermodynamic properties.
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Tuning nitrogen reduction reaction activity via controllable Fe magnetic moment: A computational study of single Fe atom supported on defective graphene
Xiangyu Guo,Shiping Huang +1 more
TL;DR: In this article, the authors investigated the catalytic mechanisms of N2 to NH3 conversion on single Fe atom embedded in single vacancy and N-doped graphene and found an approximately linear scaling between the adsorption energy of N atom ( Δ E N* ) and Fe magnetic moment.