Chemical bonding and electronic analysis of the Fe-H interaction

S. SIMONETTI, D. REY SARAVIA, G. BRIZUELA, A. JUAN

Yalta

Conferencia; ICHMS‘2009 International Conference Hydrogen Materials Science & Chemistry of Carbon Nanomaterials; 2009

NATO

Scientists and technologists have been study hydrogen in bulk metals. Minot and Demangeat have studied the electronic structure of Fe-H on BCC and HCP fases [1]. The results indicates that heat formation is endothermic and the preference location site of H is the tetrahedral site in both geometries. Jiang and Carter, have reported periodic spin polarized density functional theory (DFT) predictions of hydrogen adsorption, absorption, dissolution, and diffusion energetics on and in ferromagnetic BCC iron [2]. Teus et al have studied the effect of hydrogen on electronic structure on FCC iron in relation to hydrogen embrittlement of austenitic steels [3]. The interactions of hydrogen with lattice imperfections are important and often determining the H influence on the properties of solids. Our group have studied the multiple H location in vacancy contained- BCC Fe [4]. The authors suggested that vacancies act as trap sites for hydrogen.