System and method for calculating surface adsorption diversity of two-dimensional material under experimental condition

Abstract

The invention discloses a system and method for calculating the surface adsorption diversity of a two-dimensional material under experimental condition. The method comprises analyzing the experimental environment of the two-dimensional material, establishing a relationship between the formation energy of functional groups of the two-dimensional material and the corresponding chemical potential, then enumerating all possible surface configurations, storing each structure with different surface functional group proportions and arrangements, carrying out relaxation on the structures, and calculating corresponding formation energy. Through high-throughput calculation, a formation energy database of the two-dimensional material under the experimental condition is established, and the proportion of the functional group with the lowest formation energy within the same chemical potential range under the experimental condition and the corresponding configuration are screened out. According to the system and the method, a method for unifying formation energy of different functional groups into a calculation formula is realized, and the formation energy of the functional groups on the surface of the two-dimensional material under the experimental condition is calculated by applying a high-throughput technology; the surface configuration of the two-dimensional material with excellent thermodynamic stability can be more accurately screened by the method, and beneficial help is provided for new material design.

Description

technical field [0001] The invention relates to the technical field of two-dimensional materials, in particular to a system and method for calculating the adsorption diversity on the surface of two-dimensional materials under experimental conditions. Background technique [0002] The full name of two-dimensional material (Two dimensional material) is a two-dimensional atomic crystal material, which refers to a material in which electrons can only move freely (plane motion) on the nanoscale (1-100nm) in two dimensions, such as nano-films, ultra- Lattice, quantum well. Two-dimensional materials were proposed in 2004 when the Geim group at the University of Manchester successfully isolated a single atomic layer of graphite material - graphene. [0003] Surface adsorption refers to the adsorption phenomenon that occurs on the surface of the solution when the concentration of the solute on the surface layer of the solution is different from that inside the solution. [0004] Du...

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Problems solved by technology

However, after searching, it was found that most of the previous studies used a single functional group model [Ashton M, Mathew K, Hennig R G, Sinnott S B, The Journal of Physical Chemistry C 120(2016) 3550-3556; Yu Y-X.The Journal of PhysicalChemistry C 120(2016)5288-5296.], few people have studied two-dimensional materials with different functional groups mixed, so far there is no calculation method for the adsorption diversity of mixed functional groups on the surface of two-dimensional materials under chemical conditions

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