345 citations · 5.8k across the 97 of their papers we have counts for
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Atomistic Mechanisms of Nonlinear Graphene Growth on Ir Surface
Ping Wu, Huijun Jiang, Wenhua Zhang +3
As a two-dimensional material, graphene can be naturally obtained via epitaxial growth on a suitable substrate. Growth condition optimization usually requires an atomistic level un…
Diamondization of Graphene and Graphene-BN Bilayers: Chemical Functionalization and Electronic Structure Engineering
Long Yuan, Zhenyu Li, Jinlong Yang +1
In this article, based on first-principles calculations, we systematically study functionalization induced diamonization of graphene bilayer and graphene-BN hybrid bilayer. With si…
Tunable band gap of graphane nanoribbons under uniaxial elastic strain: a first-principles study
Yan Zhang, Xiaojun Wu, Qunxiang Li +1
In this Letter, we investigate the strain-induced band-gap modulation of both armchair and zigzag graphane nanoribbons based on the first-principles calculations. Within the elasti…
Evidence of Photocatalytic Dissociation of Water on TiO2 with Atomic Resolution
Shijing Tan, Yongfei Ji, Yang Wang +6
Photocatalytic water splitting reaction on TiO2 surface is one of the fundamental issues that bears significant implication in hydrogen energy technology and has been extensively s…
Oxygen molecule dissociation on carbon nanostructures with different types of nitrogen doping
Shuang Ni, Zhenyu Li, Jinlong Yang
Energy barrier of oxygen molecule dissociation on carbon nanotube or graphene with different types of nitrogen doping is investigated using density functional theory. The results s…
CO2 dissociation activated through electron attachment on reduced rutile TiO2(110)-1x1 surface
Shijing Tan, Yan Zhao, Jin Zhao +7
Converting CO to useful compounds through the solar photocatalytic reduction has been one of the most promising strategies for artificial carbon recycling. The highly relevant…