First Principles Based Simulation of Hydrogen Interactions in Complex Hydrides, excerpt from DOE Hydrogen Program 2006 Progress Report

نویسندگان

  • Qingfeng Ge
  • Jianjun Liu
چکیده

Project Scope Our goal is to develop a multiscale approach to model desorption and adsorption of hydrogen in complex metal hydrides. In this initial stage of the project, we started by using density-functional-theory quantum chemical calculations to study the structure of complex metal hydrides and the interactions of hydrogen with the metal atoms in these hydrides. We analyzed the crystal structure of LiAlH4, NaAlH4, KAlH4 as well as LiBH4 and determined the stability of different crystal surfaces of these hydrides. We further studied the thermodynamics of hydrogen desorption from the surfaces by creating hydrogen vacancies on the surfaces. We identified a precursor state for the formation of TiAl3 complex in Ti-doped NaAlH4 and explored its possible roles in reversible hydrogen desorption/adsorption.

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Recent Progress 1. Role of Ti in Enabling Reversible Hydrogen Storage in Complex Hydrides

DOE Hydrogen Program FY 2009 Annual Progress Report PIs: Peter Sutter ([email protected]), James Muckerman, Jason Graetz Collaborators: Yves Chabal, Cristian Ciobanu, Eli Sutter Center for Functional Nanomaterials, Chemistry Department, Energy Science & Technology Department, Brookhaven National Laboratory, Upton, NY 11978, Materials Science & Engineering Department, University of Texas at Dallas...

متن کامل

DOE Hydrogen and Fuel Cells Program FY 2012 Annual Progress Report

Our studies comprise two classes of materials: metal hydrides and complex hydrides. Metal hydrides can store large amounts of hydrogen, but due to the high atomic mass of the host element(s) the weight-percent efficiency is typically low. We are focusing on materials in which the atomic mass of the metal is low, such as MgH2 and AlH3. Comprehensive studies of point defects and migration enable ...

متن کامل

Hydrogen storage capacity of Si-decorated B80 nanocage: firstprinciples DFT calculation and MD simulation

Hydrogen storage capacity of Si-coated B80 fullerene was investigated based on density functional theory calculations within local density approximation and generalized gradient approximation. It is found that Si atom prefer to be attached above the center of pentagon with a binding energy of -5.78 eV. It is inferred that this binding is due to the charge transfer between the Si atom and B80 ca...

متن کامل

Molecular Hydrogen Storage in Novel Binary Clathrate Hydrates at Near-Ambient Temperatures and Pressures, excerpt from DOE Hydrogen Program 2006 Progress Report

Program Scope Clathrate hydrates are inclusion compounds in which guest molecules occupy the cages formed by a hydrogen-bonded water network [1]. Solid gas clathrate hydrates generally form at high pressures and temperatures near or even above the ice point. Pure hydrogen hydrates have been reported to form cubic structure II hydrates under extreme conditions (200 MPa at 280 K) [2]. We have rec...

متن کامل

Progress on first-principles-based materials design for hydrogen storage.

This article briefly summarizes the research activities in the field of hydrogen storage in sorbent materials and reports our recent works and future directions for the design of such materials. Distinct features of sorption-based hydrogen storage methods are described compared with metal hydrides and complex chemical hydrides. We classify the studies of hydrogen sorbent materials in terms of t...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2006