Modification calculation analysis method of atom-doped optical structure material

Abstract

The invention discloses a modification calculation analysis method for an atom-doped optical structure material. At present, in the field of photocatalysis, g-C3N4 is an important energy material for hydrogen production and oxygen production through hydrolysis, and chemical doping modification is an efficient improvement method for further improving the photocatalytic effect of g-C3N4; due to the unique d state of the Co element, the Co element plays an excellent contribution in changing the photocatalytic performance of the g-C3N4, but the doping position and the modification contribution of the Co element are still not clearly known; the invention provides an analysis method adopting electron hole distribution. First principle software CASTEP is adopted to carry out calculation on the N site of g-C3N4 doped and replaced by Co atoms; by analyzing the state density of Co atoms, C atoms and N atoms of each doping site, the band gap drop and structure of different Co doping positions and the condition of preventing photon-generated carrier recombination are obtained, and the relation between sunlight absorption of Co-g-C3N4 and the electron hole mass center distance is explained from the angle of electron hole distribution; a new thought is provided for optimization and design of advanced energy materials.

Description

technical field [0001] The invention belongs to the field of high-performance photocatalyst material design, and relates to a method for calculating and analyzing the modification effects of different positions of atom-doped catalysts. Background technique [0002] With the development of society, the use of energy is gradually increasing, so the development and utilization of a sustainable energy has become the highlight of scientific research; solar energy is a free, clean, abundant and renewable energy on the earth, which is endowed by nature. A precious gift of mankind; since the pioneering work of Fujishima and Honda in the 1970s, research on photocatalysis has gradually increased around the world; finding a high-performance photocatalyst has become an important task for workers in the field of catalysis ; Graphite carbonitride (g-C 3 N 4 ) as an attractive metal-free photocatalyst has received worldwide research interest in the field of solar energy conversion due to...

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Problems solved by technology

[0002] With the development of society, the use of energy is gradually increasing, so the development and utilization of a sustainable energy has become the highlight of scientific research; solar energy is a free, clean, abundant and renewable energy on the earth, which is endowed by nature. A precious gift of mankind; since the pioneering work of Fujishima and Honda in the 1970s, research on photocatalysis has gradually increased around the world; finding a high-performance photocatalyst has become an important task for workers in the field of catalysis ; Graphite carbonitride (g-C 3 N 4 ) as an attractive metal-free photocatalyst has received worldwide research interest in the field of solar energy conversion due to its synthetic simplicity, soil-rich nature, physicochemical stability, and visible-light response properties; however, due to its bandgap wide, serious charge recombination, lack of surface active sites, etc., the solar energy conversion efficiency is far from reaching the level of industrial application; element doping is an important means to change the g-C 3 N 4 The nature of the element plays an important role; the Co element is changing the g-C because of its unique d state 3 N 4 made an outstanding contribution to the photocatalytic performance (see figure 1 , from Fan Guo, DongYa Li, DongSheng Xia. Preparation and photocatalytic properties of high efficiency composite visible light catalyst Co-C3N4. Chemical Engineering Design Communications, 2017, 43(3): 111-113.), but about the Co atom doping position and How it changes the photocatalytic performance is still not clear

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