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<span style="font-size:12.0pt; line-height:150%; font-family:"Times New Roman",serif"><img width="600" height="171" id="x_Picture_x0020_3" alt="Dissertation Defense Announcement at the Cullen College of Engineering" style="width:6.25in; height:1.7812in" data-outlook-trace="F:1|T:1" src="cid:image005.jpg@01D845D5.17B10F60"></span><span style="font-size:12.0pt; line-height:150%; font-family:"Times New Roman",serif"></span></p>
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<b><span style="font-size:16.0pt; line-height:150%; font-family:"Times New Roman",serif; color:red; text-transform:uppercase">Using Density Functional Theory to Study the Catalytic and Electronic Properties of Metals and Metal Oxides: Focus on H<sub>2</sub>
Activation and CO<sub>2</sub> Desorption </span></b></p>
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<span style="font-size:12.0pt; line-height:150%; font-family:"Times New Roman",serif; text-transform:uppercase"> </span></p>
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<b><span style="font-size:13.5pt; line-height:150%; font-family:"Times New Roman",serif">Chenghao Wang</span></b><span style="font-size:13.5pt; line-height:150%; font-family:"Times New Roman",serif"></span></p>
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<span style="font-family:"Times New Roman",serif">December 1, 2022; 2:00 PM – 4:00 PM (CST)</span></p>
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<span style="font-family:"Times New Roman",serif"><br>
<b>Teams Link:</b> <a href="https://urldefense.com/v3/__https://teams.microsoft.com/l/meetup-join/19*3ameeting_NTRkY2E5YWMtMWM0OS00ZjA1LWEyNTUtODI3M2VhMTExYjU1*40thread.v2/0?context=*7b*22Tid*22*3a*22170bbabd-a2f0-4c90-ad4b-0e8f0f0c4259*22*2c*22Oid*22*3a*22005b2f31-4f20-4fc5-80bf-31fa24aeefee*22*7d__;JSUlJSUlJSUlJSUlJSUl!!LkSTlj0I!BaNrA2ufd8Gl-P6q7z23H7p7uv4gkWGnjRtPvgj07ltSm6xoAJyZI1fyZcAZrbyYO6yx3KyiH7S3tuyEX7tw4heOXzU$" data-auth="NotApplicable">
https://teams.microsoft.com/l/meetup-join/19%3ameeting_NTRkY2E5YWMtMWM0OS00ZjA1LWEyNTUtODI3M2VhMTExYjU1%40thread.v2/0?context=%7b%22Tid%22%3a%22170bbabd-a2f0-4c90-ad4b-0e8f0f0c4259%22%2c%22Oid%22%3a%22005b2f31-4f20-4fc5-80bf-31fa24aeefee%22%7d</a></span></p>
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<span style="font-family:"Times New Roman",serif"> </span></p>
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<b><span style="font-family:"Times New Roman",serif">Committee Chair:</span></b><span style="font-family:"Times New Roman",serif"><br>
Lars Grabow, PhD</span></p>
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<b><span style="font-family:"Times New Roman",serif">Committee Members:</span></b><span style="font-size:10.0pt; line-height:150%; font-family:"Times New Roman",serif"><br>
Praveen Bollini, Ph.D. <b>| </b>Stanko Brankovic, Ph.D. <b>|</b> Bert Chandler, Ph.D.
<b>|</b> Mingjian Wen, PhD. <span style="color:black"></span></span></p>
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<b><span style="font-size:12.0pt; line-height:150%; font-family:"Times New Roman",serif; color:#C8102E">Abstract</span></b><span style="font-size:12.0pt; line-height:150%; font-family:"Times New Roman",serif; color:#C8102E"></span></p>
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<span style="font-family:"Times New Roman",serif; color:black"> Catalysis plays an essential role in modern civilization, as it spans the fields of chemical, pharmaceutical, energy and electronic industries. Recent progress in computational infrastructure
and experimental techniques is pushing forward the systematical understanding of catalysis. This dissertation aims to study the catalytic and electronic properties of metal and metal oxides with Density Functional Theory (DFT).</span></p>
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<span style="font-family:"Times New Roman",serif; color:black"> The widespread adoption of water electrolysis using renewable energy for the sustainable production of H<sub>2</sub> is hindered by the scarcity and high price of Pt, the catalyst of choice
for HER. The high catalytic activity of Pt has been attributed to its optimal binding strength of hydrogen (<i>ÄG</i>). However, the
<i>ÄG</i> descriptor has shortcomings, as thermodynamics dictate <i>ÄG=0</i> at equilibrium. We have found a new descriptor using the binding energy difference (<i>ÄÄG</i>) between the weaker and stronger binding sites, which linearly correlates with the reaction
barrier (<i>E<sub>a</sub></i>). The kinetics are rigorously captured by <i>ÄÄG</i> as alternative descriptor, as it conforms to thermodynamic principles and removes ambiguity in choosing surface coverages.</span></p>
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<span style="font-family:"Times New Roman",serif; color:black"> Next, the mechanism for UV and gas detection on ZnO surface is investigated. Known as a good semiconducting and photocatalytic material, the mechanism behind the photocatalytic properties
of ZnO is poorly understood. There are two opposite mechanisms showing the desorption of O<sub>2</sub> or CO<sub>2</sub> changes the conductivity. We have performed careful experiments along with DFT simulations to study the mechanism underlying the photocatalytic
properties. Experimental and computational evidence has proved a direct link between CO<sub>2</sub> desorption and ZnO conductivity change.</span></p>
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<span style="font-family:"Times New Roman",serif; color:black"> Finally, the connection between electronic and catalytic properties is studied. While the adsorption of atoms on metals is well described by the
<i>d</i>-band model, a robust theoretical framework for the adsorption of hydrogen on metal oxides is less developed. We have used electronic structure simulations to systematically study hydrogen binding on spinel oxides with the formula MAl<sub>2</sub>O<sub>4</sub>.
Preliminary results show a positive correlation between the bulk band gap and the hydrogen binding energy. Our detailed investigation of hydrogen interactions with a well-defined library of spinel allows us to derive novel structure-property relationships,
which can guide the design of oxide catalysts for selective (de-)hydrogenation reactions.</span></p>
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<span style="font-size:12.0pt; font-family:"Times New Roman",serif"><img border="0" width="600" height="82" id="x_Picture_x0020_4" alt="Engineered For What's Next" style="width:6.25in; height:.8541in" data-outlook-trace="F:1|T:1" src="cid:image006.jpg@01D845D5.17B10F60"></span><span style="font-size:12.0pt; font-family:"Times New Roman",serif"></span></p>
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