Theoretical Investigation Of The Properties Of Metal Goped GC₃N₄

The major challenge for the human society have been focused on the energy shortages and environmental degradation.The best energy for sustainable development is solar energy.As an ideal new energy source for clean and zero pollution,its inexhaustible use is greatest feature.Because semiconductor photocatalysis can accelerate the photoreaction by the sunlight,it becomes a hot topic.g-C₃N₄,as a metal-free photocatalyst with low cost,have special properties about electronic energy band structure,thermodynamic stability and chemical stability,which has been widely used in the field of the decomposition of water to release hydrogen,degrade organic pollutants,reduction of CO₂ to suppress the bacterial,and selective conversion of organic functional groups.At present,the g-C₃N₄ photocatalyst has the disadvantages of small specific surface area,low visible light utilization,low quantum yield,and easy recombination of photogenerated carriers.These shortcomings hinder the application of photocatalysts in the field of photocatalysis.Elemental doping is an effective strategy for tuning the electronic structure and improving the photocatalytic activity of the graphitic carbon nitride?g-C₃N₄?.Using the CASTEP module for density functional theory calculations,we studied the structural parameters,band structures,and electronic properties of transition metal?Cr,Mn,Fe,Co,Ni,Cu,Zn,Ru,Rh,Pd,Ag,Os,Ir,Pt,Au?,alkali metal?Li,Na,K,Rb?and alkaline-earth metal?Be,Mg,Ca,Sr?doped monolayer g-C₃N₄.This article takes metal-doped g-C₃N₄ photocatalyst as the research object,and elaborates the microcosmic mechanism of metal-doped g-C₃N₄photocatalytic activity from various angles of structure parameters and electronic properties.The density of statess shows metal-dope can weak the recombination of photogenerated carriers,it's a better way to improve the the photocatalytic activity of g-C₃N₄.At the same time,the first-principles density functional theory method was used to calculate the adsorption of N₂ molecules on M-g-C₃N₄?M=Cr,Mn,Fe,Co,Ni,Cu,Zn,Ru,Rh,Pd,Ag,Os,Ir,Pt,Au,Li,Na,K,Rb,Be,Mg,Ca,Sr?and M-g-C₃N₄-O₂?M=Cr,Co,Ni,Cu,Pd,Ir,Pt?to further understand the relationship between metals and N₂ molecules,O₂ molecules.In the reaction mechanism,the adsorption energy,structural parameters,and electronic properties of M-g-C₃N₄-N₂?M=Cr,Mn,Fe,Co,Ni,Cu,Zn,Ru,Rh,Pd,Ag,Os,Ir,Pt,Au,Li,Na,K,Rb,Be,Mg,Ca,Sr?and Mg-C₃N₄-O₂?M=Cr,Co,Ni,Cu,Pd,Ir,Pt?configurations were calculated.The electron density difference of metal-doped g-C₃N₄-N₂ shows can activate the nitrogen molecule.The density of Statess of O₂ molecule adsorb on the M-g-C₃N₄-O₂?M=Cr,Co,Ni,Cu,Pd,Ir,Pt?indicates that Cr,Co,Ni,Cu,Pd,Ir,Pt can activate the oxygen molecule.