Computational screening of O-functional MXenes for electrocatalytic ammonia synthesis
Yijing Gao, Shijie Zhang, Xiang Sun, Wei Zhao, Han Zhuo, Gui‐Lin Zhuang, Shibin Wang, Zihao Yao, Shengwei Deng, Xing Zhong, Zhongzhe Wei, Jianguo Wang, Jianguo Wang
Topics & Concepts
MXenesCatalysisDensity functional theoryLimitingRational designLasso (programming language)ChemistryCombinatorial chemistryBiochemical engineeringComputer scienceMaterials scienceComputational chemistryNanotechnologyOrganic chemistryEngineeringMechanical engineeringWorld Wide WebMXene and MAX Phase MaterialsAmmonia Synthesis and Nitrogen ReductionAdvanced Photocatalysis Techniques