Catalytic mechanism of in-situ Ni/C co-incorporation for hydrogen absorption of Mg

作     者：Bogu Liu Bao Zhang Haixiang Huang Xiaohong Chen Yujie Lv Zhongyu Li Jianguang Yuan Ying Wu 

作者机构：Central Iron&Steel Research InstituteAdvanced Technology&Materials Co.LtdNo.76 XueyuannanluHaidian DistrictBeijing 100081China Advanced Materials Research InstituteNorth China Electric Power UniversityNo.2 Beinonglu Changping DistrictBeijing 102206China 

出 版 物：《Journal of Magnesium and Alloys》 (镁合金学报（英文）)

年 卷 期：2023年第11卷第5期

页      面：1815-1824页

核心收录：

学科分类：0806[工学-冶金工程] 08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0702[理学-物理学] 

基　　金：This work is supported by the National Key R&D Program of China(Grant No.2017YFB0103002) National Natural Science Foundation of China(Grant Nos.51771056,51371056,51701043 and 52071141) Equipment Preresearch Field Foundation(Grant No.6140721040101) Equipment Preresearch Sharing Technology(No.41421060201) Changzhou Leading Talents Project(Grant No.CQ20183020) 333 Project in Jiangsu Province and the Priority Academic Program Development(PAPD)of Jiangsu Higher Education Institutions,Fundamental Research Funds for the Central Universities(Grant No.2021MS051) Interdisciplinary Innovation Program of North China Electric Power University(grant number XM2112355) 

主　　题：Magnesium Ni/C co-incorporation Density functional theory Catalytic effect Hydriding reaction 

摘      要：Ni and carbon materials exhibit remarkable catalysis for the hydriding reaction of *** the underlying mechanism of Ni/C hybrid catalysis is still *** this work,density functional theory(DFT)calculation is applied to investigate the effect of Ni/C co-incorporation on the hydriding reaction of Mg *** morphology and crystal structure of the Ni/C co-incorporated Mg sample show that the coincorporated structure is *** transition state searching calculation suggests that both the incorporations of Ni and C are beneficial for the H_(2) *** Ni atom has a dramatic improvement for H_(2) dissociation and makes the H diffusion become limiting step of the hyriding *** Ni dz_(2)orbit and H s orbit accept the electrons and combine together compactly,while the Ni d_(xy) orbit is *** catalytic effect of Ni on H_(2) dissociation can be ascribed to the bridging effect of Ni d_(xy) *** incorporation of C can weaken the over-strong interaction between Ni and H which hindered the H diffusion on Mg(0001).The Ni/C co-incorporated Mg(0001)shows the best performance during hyriding reaction compared with the clean and single incorporated Mg(0001).