Ab Initio X-Ray Absorption Modeling of Cu-SAPO-34: Oxidation State of Cu Ions Under Different Conditions

Zhang, Renqin

Wednesday, June 17, 2015

Ballroom B (Lawrence Convention Center)

Renqin Zhang¹, Kathy Helling¹, Vincent Kispersky², Fabio H. Ribeiro² and Jean-Sabin McEwen¹, (1)Washington State University, USA, (2)Purdue University, USA.

A Cu⁺ peak in the experimental XANES of Cu-SAPO-34 is assigned to several Cu ion species. By studying Cu K-edge XANES of Cu-SAPO-34 with various adsorption species of different oxidizing power, we concluded that our computational XANES results capture the real trend of the edge shift with oxidation state.

Extended Abstracts:

Renqin_NAM_2015_Abstract_Cu-SAPO34_20141031.pdf (109.5KB) - Extended Abstract

P-W-B-191 Ab Initio X-Ray Absorption Modeling of Cu-SAPO-34: Oxidation State of Cu Ions Under Different Conditions